[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate

C22H16O6 — CID 169224026

IUPAC[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1)c1ccccc1
InChIInChI=1S/C22H16O6/c23-15-10-17(24)21-18(25)12-19(28-20(21)11-15)13-6-8-16(9-7-13)27-22(26)14-4-2-1-3-5-14/h1-11,19,23-24H,12H2
InChIKeyPKOPJENAFARSKF-UHFFFAOYSA-N
MW376.36 g/mol
LogP4.02
Rot. Bonds3

About [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate

[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate (PubChem CID 169224026) has the molecular formula C22H16O6 and a molecular weight of 376.36 g/mol. Its IUPAC name is [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
PubChem CID169224026
Molecular FormulaC22H16O6
Molecular Weight376.36 g/mol
Exact Mass376.09
IUPAC Name[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1)c1ccccc1
InChIInChI=1S/C22H16O6/c23-15-10-17(24)21-18(25)12-19(28-20(21)11-15)13-6-8-16(9-7-13)27-22(26)14-4-2-1-3-5-14/h1-11,19,23-24H,12H2
InChIKeyPKOPJENAFARSKF-UHFFFAOYSA-N
XLogP4.02
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-5,7-dihydroxy-2-phenyl-2,3-dihydrochromen-4-one;ethane
CID 143810700
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;1,3-diphenylprop-2-en-1-one
CID 66687732
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
5-hydroxy-7-phenylmethoxy-2-(4-phenylmethoxyphenyl)-2,3-dihydrochromen-4-one
CID 54587409
2-(3,5-dihydroxyphenyl)-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 11483087
(2S,3S,4S,5R)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 91153677
5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-hydroxybenzaldehyde
CID 102127187
(2R)-5,7-dihydroxy-2-(3-hydroxy-5-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163062623
(2S)-5,7-dihydroxy-2-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-2,3-dihydrochromen-4-one
CID 42607919
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773
sodium (2S,3S,4S,5R,6S)-6-[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
CID 139026117

Frequently Asked Questions

What is the IUPAC name of [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate?
The IUPAC name of [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate (CID 169224026) is [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate.
What is the SMILES notation for [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate?
The canonical SMILES for [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate is O=C(Oc1ccc(C2CC(=O)c3c(O)cc(O)cc3O2)cc1)c1ccccc1.
What is the InChIKey of [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate?
The InChIKey is PKOPJENAFARSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O6/c23-15-10-17(24)21-18(25)12-19(28-20(21)11-15)13-6-8-16(9-7-13)27-22(26)14-4-2-1-3-5-14/h1-11,19,23-24H,12H2.
What are the key properties of [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate?
[4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate has a molecular weight of 376.36 g/mol, XLogP of 4.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl] benzoate is sourced from PubChem (CID 169224026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).