2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

C23H18O6 — CID 127045296

IUPAC2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3cc(O)c(O)c(Cc4ccccc4)c3)oc2c1
InChIInChI=1S/C23H18O6/c1-28-16-10-17(24)22-18(25)12-20(29-21(22)11-16)14-8-15(23(27)19(26)9-14)7-13-5-3-2-4-6-13/h2-6,8-12,24,26-27H,7H2,1H3
InChIKeyGEEVQIWRBYJBFH-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.18
Rot. Bonds4

About 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one

2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (PubChem CID 127045296) has the molecular formula C23H18O6 and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one.

Molecular Properties

Compound Name2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
PubChem CID127045296
Molecular FormulaC23H18O6
Molecular Weight390.39 g/mol
Exact Mass390.11
IUPAC Name2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one
SMILESCOc1cc(O)c2c(=O)cc(-c3cc(O)c(O)c(Cc4ccccc4)c3)oc2c1
InChIInChI=1S/C23H18O6/c1-28-16-10-17(24)22-18(25)12-20(29-21(22)11-16)14-8-15(23(27)19(26)9-14)7-13-5-3-2-4-6-13/h2-6,8-12,24,26-27H,7H2,1H3
InChIKeyGEEVQIWRBYJBFH-UHFFFAOYSA-N
XLogP4.18
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.18
H-Bond Donors ≤ 53
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-benzyl-5-hydroxy-7-methoxychromen-4-one
CID 11822088
5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 5281617
5-hydroxy-2-(2-hydroxyphenyl)-7-methoxychromen-4-one
CID 15559079
5-hydroxy-7-methoxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 161118058
2-(4-chlorophenyl)-7-methoxy-5-phenylmethoxychromen-4-one
CID 141293952
2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 127044661
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-hydroxy-2-(4-methoxyphenyl)-4-oxochromen-7-yl] acetate
CID 24993131
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
5-hydroxy-7-(2-hydroxyethoxy)-2-phenylchromen-4-one
CID 15896568
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The IUPAC name of 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one (CID 127045296) is 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one.
What is the SMILES notation for 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The canonical SMILES for 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one is COc1cc(O)c2c(=O)cc(-c3cc(O)c(O)c(Cc4ccccc4)c3)oc2c1.
What is the InChIKey of 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
The InChIKey is GEEVQIWRBYJBFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O6/c1-28-16-10-17(24)22-18(25)12-20(29-21(22)11-16)14-8-15(23(27)19(26)9-14)7-13-5-3-2-4-6-13/h2-6,8-12,24,26-27H,7H2,1H3.
What are the key properties of 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one?
2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one has a molecular weight of 390.39 g/mol, XLogP of 4.18, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4,5-dihydroxyphenyl)-5-hydroxy-7-methoxychromen-4-one is sourced from PubChem (CID 127045296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).