1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one

C30H22O7 — CID 163085231

IUPAC1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c(C2=Cc3ccc(O)cc3O[C@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O
InChIInChI=1S/C30H22O7/c31-20-6-3-18(4-7-20)30-25(14-19-5-8-22(33)16-29(19)37-30)24-13-17(2-12-27(24)35)1-11-26(34)23-10-9-21(32)15-28(23)36/h1-16,30-33,35-36H/t30-/m0/s1
InChIKeyWTOVYMCGAAHKCJ-PMERELPUSA-N
MW494.50 g/mol
LogP5.78
Rot. Bonds5

About 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one

1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one (PubChem CID 163085231) has the molecular formula C30H22O7 and a molecular weight of 494.50 g/mol. Its IUPAC name is 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one
PubChem CID163085231
Molecular FormulaC30H22O7
Molecular Weight494.50 g/mol
Exact Mass494.14
IUPAC Name1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one
SMILESO=C(C=Cc1ccc(O)c(C2=Cc3ccc(O)cc3O[C@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O
InChIInChI=1S/C30H22O7/c31-20-6-3-18(4-7-20)30-25(14-19-5-8-22(33)16-29(19)37-30)24-13-17(2-12-27(24)35)1-11-26(34)23-10-9-21(32)15-28(23)36/h1-16,30-33,35-36H/t30-/m0/s1
InChIKeyWTOVYMCGAAHKCJ-PMERELPUSA-N
XLogP5.78
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,4-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 5281222
2,3-bis(4-hydroxyphenyl)-2H-chromen-7-ol
CID 14751407
(2S,3R)-3-[5-[3-(2,4-dihydroxyphenyl)-3-oxoprop-1-enyl]-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 162998571
(E)-1-[3-(2,4-dihydroxybenzoyl)-4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 24742231
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
CID 85300645
(E)-1-(2,4-dihydroxyphenyl)-3-(4-phenylphenyl)prop-2-en-1-one
CID 151077564
(E)-1-(2,4-dihydroxyphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 10827074
1-(2,5-dihydroxyphenyl)-3-(3,4-dihydroxyphenyl)prop-2-en-1-one
CID 69261993
1-(2,4-dihydroxyphenyl)-3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)prop-2-en-1-one
CID 74830747
(E)-1-[(2S,3S)-3-(3,4-dihydroxybenzoyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 102502352
1-(2-hydroxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25861
1-(2,4-dihydroxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 53405565

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one?
The IUPAC name of 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one (CID 163085231) is 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one is O=C(C=Cc1ccc(O)c(C2=Cc3ccc(O)cc3O[C@H]2c2ccc(O)cc2)c1)c1ccc(O)cc1O.
What is the InChIKey of 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one?
The InChIKey is WTOVYMCGAAHKCJ-PMERELPUSA-N. The full InChI is InChI=1S/C30H22O7/c31-20-6-3-18(4-7-20)30-25(14-19-5-8-22(33)16-29(19)37-30)24-13-17(2-12-27(24)35)1-11-26(34)23-10-9-21(32)15-28(23)36/h1-16,30-33,35-36H/t30-/m0/s1.
What are the key properties of 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one?
1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one has a molecular weight of 494.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyphenyl)-3-[4-hydroxy-3-[(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2H-chromen-3-yl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 163085231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).