Cas no 622852-79-3 (1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-)
622852-79-3 structure
Product Name:1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-
CAS No:622852-79-3
MF:C18H16O5
MW:312.316645622253
CID:450813
PubChem ID:71387924
Update Time:2025-04-19
1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-
- 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)propane-1,3-dione
- 1-(2H-1,3-Benzodioxol-5-yl)-3-(4-ethoxyphenyl)propane-1,3-dione
- 622852-79-3
- DTXSID70810017
-
- Inchi： 1S/C18H16O5/c1-2-21-14-6-3-12(4-7-14)15(19)10-16(20)13-5-8-17-18(9-13)23-11-22-17/h3-9H,2,10-11H2,1H3
- InChI Key： OGNVHOXFTYPYKS-UHFFFAOYSA-N
- SMILES： O1COC2C=CC(C(CC(C3C=CC(=CC=3)OCC)=O)=O)=CC1=2
Computed Properties
- Exact Mass: 312.09978
- Monoisotopic Mass: 312.09977361g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 23
- Rotatable Bond Count: 6
- Complexity: 427
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 3.3
- Topological Polar Surface Area: 61.8?2
Experimental Properties
- PSA: 61.83
1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)- Related Literature
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Ana G. Neo,Ana Bornadiego,Jesús Díaz,Stefano Marcaccini,Carlos F. Marcos Org. Biomol. Chem., 2013,11, 6546-6555
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
622852-79-3 (1,3-Propanedione, 1-(1,3-benzodioxol-5-yl)-3-(4-ethoxyphenyl)-) Related Products
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