2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate

C31H28O6 — CID 146458266

IUPAC2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
SMILESCOc1cc(/C=C/COC(=O)c2ccccc2)ccc1O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C17H16O4.C14H12O2/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2-10,12,18H,11H2,1H3;1-10,13,15H/b6-5+;
InChIKeyFKAMFWWBHBIKQD-IPZCTEOASA-N
MW496.56 g/mol
LogP5.87
Rot. Bonds8

About 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate

2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate (PubChem CID 146458266) has the molecular formula C31H28O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate.

Molecular Properties

Compound Name2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
PubChem CID146458266
Molecular FormulaC31H28O6
Molecular Weight496.56 g/mol
Exact Mass496.19
IUPAC Name2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate
SMILESCOc1cc(/C=C/COC(=O)c2ccccc2)ccc1O.O=C(c1ccccc1)C(O)c1ccccc1
InChIInChI=1S/C17H16O4.C14H12O2/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2-10,12,18H,11H2,1H3;1-10,13,15H/b6-5+;
InChIKeyFKAMFWWBHBIKQD-IPZCTEOASA-N
XLogP5.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enyl benzoate
CID 54240947
3-[(2R,3S)-3-(benzoyloxymethyl)-2-(4-hydroxy-3-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enyl benzoate
CID 162948003
1-[3-(1-hydrazinyl-2-oxo-2-phenylethoxy)-4-hydroxyphenyl]-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67054938
4-ethenyl-2-methoxyphenol;1-phenylethanone
CID 174742871
benzamide;3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid
CID 174791707
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl] benzoate
CID 45276439
(2R)-2-hydroxy-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 136914839
3-phenylprop-2-enyl 4-formylbenzoate
CID 163212040
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
(E)-5-(4-hydroxy-3-methoxyphenyl)-2,2-dimethyl-1-phenylpent-4-ene-1,3-dione
CID 68817069
[(1S)-1-phenylethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663438
(E)-4-(4-hydroxy-3-methoxyphenyl)-1-phenylsulfanylbut-3-en-2-one
CID 14407222

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate?
The IUPAC name of 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate (CID 146458266) is 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate.
What is the SMILES notation for 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate?
The canonical SMILES for 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate is COc1cc(/C=C/COC(=O)c2ccccc2)ccc1O.O=C(c1ccccc1)C(O)c1ccccc1.
What is the InChIKey of 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate?
The InChIKey is FKAMFWWBHBIKQD-IPZCTEOASA-N. The full InChI is InChI=1S/C17H16O4.C14H12O2/c1-20-16-12-13(9-10-15(16)18)6-5-11-21-17(19)14-7-3-2-4-8-14;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h2-10,12,18H,11H2,1H3;1-10,13,15H/b6-5+;.
What are the key properties of 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate?
2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate has a molecular weight of 496.56 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1,2-diphenylethanone;[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enyl] benzoate is sourced from PubChem (CID 146458266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).