2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one

C23H18O6 — CID 174824736

IUPAC2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one
SMILESCc1cccc(Cc2cc(O)c(O)cc2-c2cc(=O)c3c(O)cc(O)cc3o2)c1
InChIInChI=1S/C23H18O6/c1-12-3-2-4-13(5-12)6-14-7-17(25)18(26)10-16(14)21-11-20(28)23-19(27)8-15(24)9-22(23)29-21/h2-5,7-11,24-27H,6H2,1H3
InChIKeyPAYOCLKKEHLBJW-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.18
Rot. Bonds3

About 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one

2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one (PubChem CID 174824736) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one
PubChem CID174824736
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one
SMILESCc1cccc(Cc2cc(O)c(O)cc2-c2cc(=O)c3c(O)cc(O)cc3o2)c1
InChIInChI=1S/C23H18O6/c1-12-3-2-4-13(5-12)6-14-7-17(25)18(26)10-16(14)21-11-20(28)23-19(27)8-15(24)9-22(23)29-21/h2-5,7-11,24-27H,6H2,1H3
InChIKeyPAYOCLKKEHLBJW-UHFFFAOYSA-N
XLogP4.18
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5,7-dihydroxy-2-(4-methylphenyl)chromen-4-one;ethane
CID 90949026
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one;methoxymethane
CID 67363741
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 159238028
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 127045296
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
CID 15559079
5,7-dihydroxy-4-methyl-3-[(3-methylphenyl)methyl]-1H-quinolin-2-one
CID 90325819
7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
CID 171431153
5,7-dihydroxy-2-(2,3,5,6-tetradeuterio-4-hydroxyphenyl)chromen-4-one
CID 172653209

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one (CID 174824736) is 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one is Cc1cccc(Cc2cc(O)c(O)cc2-c2cc(=O)c3c(O)cc(O)cc3o2)c1.
What is the InChIKey of 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is PAYOCLKKEHLBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-12-3-2-4-13(5-12)6-14-7-17(25)18(26)10-16(14)21-11-20(28)23-19(27)8-15(24)9-22(23)29-21/h2-5,7-11,24-27H,6H2,1H3.
What are the key properties of 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one?
2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 390.39 g/mol, XLogP of 4.18, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 174824736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).