2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

C22H16O6 — CID 127044661

IUPAC2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2cc(O)c(O)cc2Cc2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H16O6/c23-14-8-18(26)22-19(27)11-20(28-21(22)9-14)15-10-17(25)16(24)7-13(15)6-12-4-2-1-3-5-12/h1-5,7-11,23-26H,6H2
InChIKeyYZHNQMGHXBKYIT-UHFFFAOYSA-N
MW376.36 g/mol
LogP3.87
Rot. Bonds3

About 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (PubChem CID 127044661) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
PubChem CID127044661
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
SMILESO=c1cc(-c2cc(O)c(O)cc2Cc2ccccc2)oc2cc(O)cc(O)c12
InChIInChI=1S/C22H16O6/c23-14-8-18(26)22-19(27)11-20(28-21(22)9-14)15-10-17(25)16(24)7-13(15)6-12-4-2-1-3-5-12/h1-5,7-11,23-26H,6H2
InChIKeyYZHNQMGHXBKYIT-UHFFFAOYSA-N
XLogP3.87
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 53.87
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

2-[4,5-dihydroxy-2-[(3-methylphenyl)methyl]phenyl]-5,7-dihydroxychromen-4-one
CID 174824736
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
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
2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 127045296
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
2-(3-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5480905
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
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
2-benzyl-5-hydroxy-7-methoxychromen-4-one
CID 11822088

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one (CID 127044661) is 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is O=c1cc(-c2cc(O)c(O)cc2Cc2ccccc2)oc2cc(O)cc(O)c12.
What is the InChIKey of 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
The InChIKey is YZHNQMGHXBKYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6/c23-14-8-18(26)22-19(27)11-20(28-21(22)9-14)15-10-17(25)16(24)7-13(15)6-12-4-2-1-3-5-12/h1-5,7-11,23-26H,6H2.
What are the key properties of 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one?
2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one has a molecular weight of 376.36 g/mol, XLogP of 3.87, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 127044661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).