Cas no 141805-68-7 (2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI))
![2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI) structure](https://ossimg.kuujia.com/scimg/142000/141805-68-7x500.png)
141805-68-7 structure
Product Name:2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI)
CAS No:141805-68-7
MF:C13H12ClNO5
MW:297.691082954407
CID:174108
PubChem ID:6450543
Update Time:2025-04-19
2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI)
- methyl (E)-4-[[2-(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxobut-2-enoate
- Coniothyriomycin
- 141805-68-7
-
- Inchi： 1S/C13H12ClNO5/c1-20-13(19)5-4-11(17)15-12(18)7-8-2-3-10(16)9(14)6-8/h2-6,16H,7H2,1H3,(H,15,17,18)/b5-4+
- InChI Key： STQJFTAVSIAHAT-SNAWJCMRSA-N
- SMILES： ClC1=C(C=CC(=C1)CC(NC(/C=C/C(=O)OC)=O)=O)O
Computed Properties
- Exact Mass: 297.04046
- Monoisotopic Mass: 297.0404002g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 20
- Rotatable Bond Count: 5
- Complexity: 410
- 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: 1.3
- Topological Polar Surface Area: 92.7?2
Experimental Properties
- PSA: 92.7
2-Butenoic acid,4-[[(3-chloro-4-hydroxyphenyl)acetyl]amino]-4-oxo-, methyl ester, (2E)- (9CI) Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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Amandine Altmayer-Henzien,Valérie Declerck,David J. Aitken,Ewen Lescop,Denis Merlet,Jonathan Farjon Org. Biomol. Chem., 2013,11, 7611-7615
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Jonas Kind,Lukas Kaltschnee,Martin Leyendecker,Christina M. Thiele Chem. Commun., 2016,52, 12506-12509
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