3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

C24H16O6 — CID 75253392

IUPAC3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6/c25-17-8-6-16(7-9-17)23-22(15-4-1-14(2-5-15)3-12-21(27)28)19-11-10-18(26)13-20(19)30-24(23)29/h1-13,25-26H,(H,27,28)
InChIKeyJVSAXCQGNOPQBC-UHFFFAOYSA-N
MW400.39 g/mol
LogP4.64
Rot. Bonds4

About 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 75253392) has the molecular formula C24H16O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
PubChem CID75253392
Molecular FormulaC24H16O6
Molecular Weight400.39 g/mol
Exact Mass400.09
IUPAC Name3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1
InChIInChI=1S/C24H16O6/c25-17-8-6-16(7-9-17)23-22(15-4-1-14(2-5-15)3-12-21(27)28)19-11-10-18(26)13-20(19)30-24(23)29/h1-13,25-26H,(H,27,28)
InChIKeyJVSAXCQGNOPQBC-UHFFFAOYSA-N
XLogP4.64
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 46916593
(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
CID 118737792
(E)-3-[4-[[3-(3-chloro-4-fluorophenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 139356947
3-(4-bromophenyl)-7-hydroxy-4-phenylchromen-2-one
CID 6282046
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
(E)-3-[4-[[7-hydroxy-3-(3-methoxyphenyl)-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
CID 118737782
7-hydroxy-3-(4-hydroxyphenyl)-4-methylchromen-2-one
CID 10221024
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
tris(3-(4-hydroxyphenyl)prop-2-enoic acid);lanthanum
CID 153328544
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]-methylamino]phenyl]prop-2-enoic acid
CID 118737796
3-(2,4-dihydroxyphenyl)prop-2-enoic acid;3-(4-hydroxyphenyl)prop-2-enoic acid
CID 175310617
ethanol;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 159734710

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (CID 75253392) is 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2c(-c3ccc(O)cc3)c(=O)oc3cc(O)ccc23)cc1.
What is the InChIKey of 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?
The InChIKey is JVSAXCQGNOPQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16O6/c25-17-8-6-16(7-9-17)23-22(15-4-1-14(2-5-15)3-12-21(27)28)19-11-10-18(26)13-20(19)30-24(23)29/h1-13,25-26H,(H,27,28).
What are the key properties of 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?
3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 400.39 g/mol, XLogP of 4.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-hydroxy-3-(4-hydroxyphenyl)-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 75253392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).