Cas no 872451-20-2 ((E)-methyl 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2(5H)-ylidene)acetate)
872451-20-2 structure
Product Name:(E)-methyl 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2(5H)-ylidene)acetate
CAS No:872451-20-2
MF:C21H16Cl2O7
MW:451.253544807434
CID:2006382
PubChem ID:54723972
Update Time:2025-04-21
(E)-methyl 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2(5H)-ylidene)acetate Chemical and Physical Properties
Names and Identifiers
-
- (E)-methyl 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2(5H)-ylidene)acetate
- methyl 3',5'-dichloro-4,4'-di-O-methylatromentate
- Methyl-3',5'-dichloro-4,4'-di-O-methylatromentate
- CHEMBL463366
- CHEBI:203158
- methyl (2E)-2-(3,5-dichloro-4-methoxyphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxouran-2-ylidene]acetate
- MDCLM compound
- methyl (2E)-2-(3,5-dichloro-4-methoxyphenyl)-2-[3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene]acetate
- 872451-20-2
- methyl (2E)-2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2-ylidene)acetate
-
- Inchi： 1S/C21H16Cl2O7/c1-27-12-6-4-10(5-7-12)15-17(24)19(30-21(15)26)16(20(25)29-3)11-8-13(22)18(28-2)14(23)9-11/h4-9,24H,1-3H3
- InChI Key： QDZNBMMQDUVSEQ-UHFFFAOYSA-N
- SMILES： COC(C(C1C=C(Cl)C(OC)=C(Cl)C=1)=C1C(O)=C(C2C=CC(OC)=CC=2)C(=O)O1)=O
Computed Properties
- Exact Mass: 450.0273082Da
- Monoisotopic Mass: 450.0273082Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 7
- Heavy Atom Count: 30
- Rotatable Bond Count: 6
- Complexity: 728
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.06
- Topological Polar Surface Area: 91.3?2
(E)-methyl 2-(3,5-dichloro-4-methoxyphenyl)-2-(3-hydroxy-4-(4-methoxyphenyl)-5-oxofuran-2(5H)-ylidene)acetate Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Nduka Ikpo,Jenna C. Flogeras,Francesca M. Kerton Dalton Trans., 2013,42, 8998-9006
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Kathrin Kutlescha,Rhett Kempe New J. Chem., 2010,34, 1954-1960
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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