5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

C25H20O9 — CID 68743449

IUPAC5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O.O=C(O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H12O6.C9H8O3/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7,17,19-20H,1H3;1-6,10H,(H,11,12)/b;6-3+
InChIKeyCCHJOZRFHHYMJD-GNRCENTLSA-N
MW464.43 g/mol
LogP4.08
Rot. Bonds4

About 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid

5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 68743449) has the molecular formula C25H20O9 and a molecular weight of 464.43 g/mol. Its IUPAC name is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID68743449
Molecular FormulaC25H20O9
Molecular Weight464.43 g/mol
Exact Mass464.11
IUPAC Name5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESCOc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O.O=C(O)/C=C/c1ccc(O)cc1
InChIInChI=1S/C16H12O6.C9H8O3/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7,17,19-20H,1H3;1-6,10H,(H,11,12)/b;6-3+
InChIKeyCCHJOZRFHHYMJD-GNRCENTLSA-N
XLogP4.08
TPSA157.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 54.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5,7-dihydroxy-6-methoxy-2-(4-methylsulfonylphenyl)chromen-4-one
CID 57405632
5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-7-nitrosochromen-4-one
CID 130383696
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N-ethyl-N-methylcarbamate
CID 71483995
5,6-dihydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 3084390
[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 163189540
[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 162981245
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] N,N-diethylcarbamate
CID 71483946
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5,7-dihydroxy-2-(4-hydroxyphenyl)selanyl-6-methoxychromen-4-one
CID 172843365
5-hydroxy-6,7-dimethoxy-2-(4-phenylphenyl)chromen-4-one
CID 127039057
[4-(5,7-dihydroxy-6-methoxy-4-oxochromen-2-yl)phenyl] piperidine-1-carboxylate
CID 71483998
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-6-methoxy-4-oxochromen-7-yl]oxyoxane-2-carboxylic acid
CID 57131440

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 68743449) is 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O.O=C(O)/C=C/c1ccc(O)cc1.
What is the InChIKey of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is CCHJOZRFHHYMJD-GNRCENTLSA-N. The full InChI is InChI=1S/C16H12O6.C9H8O3/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8;10-8-4-1-7(2-5-8)3-6-9(11)12/h2-7,17,19-20H,1H3;1-6,10H,(H,11,12)/b;6-3+.
What are the key properties of 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid?
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 464.43 g/mol, XLogP of 4.08, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-2-(4-hydroxyphenyl)-6-methoxychromen-4-one;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 68743449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).