[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate

C17H12O7 — CID 23965063

IUPAC[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCC(=O)c1cc2ccccc2o1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H12O7/c18-11-5-10(6-12(19)16(11)21)17(22)23-8-13(20)15-7-9-3-1-2-4-14(9)24-15/h1-7,18-19,21H,8H2
InChIKeyHULGEDBOELPFCF-UHFFFAOYSA-N
MW328.28 g/mol
LogP2.59
Rot. Bonds4

About [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate

[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate (PubChem CID 23965063) has the molecular formula C17H12O7 and a molecular weight of 328.28 g/mol. Its IUPAC name is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate
PubChem CID23965063
Molecular FormulaC17H12O7
Molecular Weight328.28 g/mol
Exact Mass328.06
IUPAC Name[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate
SMILESO=C(OCC(=O)c1cc2ccccc2o1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C17H12O7/c18-11-5-10(6-12(19)16(11)21)17(22)23-8-13(20)15-7-9-3-1-2-4-14(9)24-15/h1-7,18-19,21H,8H2
InChIKeyHULGEDBOELPFCF-UHFFFAOYSA-N
XLogP2.59
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(1-benzofuran-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 7972415
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-phenylbenzoate
CID 23995291
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386600
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861643
3-amino-1-(1-benzofuran-2-yl)propan-1-one
CID 82275110
[2-(1-benzofuran-2-yl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535503
[2-(1-benzofuran-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2532000
1-(1-benzofuran-2-yl)-2-ethoxyethanone
CID 43799572
[2-(1-benzofuran-2-yl)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 2346729
[2-oxo-2-(4-propylphenyl)ethyl] 1-benzofuran-2-carboxylate
CID 7210520
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(dimethylsulfamoyl)-4-methoxybenzoate
CID 7973625
1-(1-benzofuran-2-yl)-2-(2-phenylethoxy)ethanone
CID 43800797

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The IUPAC name of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate (CID 23965063) is [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate.
What is the SMILES notation for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The canonical SMILES for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate is O=C(OCC(=O)c1cc2ccccc2o1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
The InChIKey is HULGEDBOELPFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O7/c18-11-5-10(6-12(19)16(11)21)17(22)23-8-13(20)15-7-9-3-1-2-4-14(9)24-15/h1-7,18-19,21H,8H2.
What are the key properties of [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate?
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate has a molecular weight of 328.28 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-2-yl)-2-oxoethyl] 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 23965063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).