2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid

C17H14O4 — CID 3059741

IUPAC2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C17H14O4/c1-10(16(18)19)12-7-8-14-13(9-12)15(17(20)21-14)11-5-3-2-4-6-11/h2-10,15H,1H3,(H,18,19)
InChIKeyJWWACDAAEFUMGA-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.93
Rot. Bonds3

About 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid

2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid (PubChem CID 3059741) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid
PubChem CID3059741
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)C(c1ccccc1)C(=O)O2
InChIInChI=1S/C17H14O4/c1-10(16(18)19)12-7-8-14-13(9-12)15(17(20)21-14)11-5-3-2-4-6-11/h2-10,15H,1H3,(H,18,19)
InChIKeyJWWACDAAEFUMGA-UHFFFAOYSA-N
XLogP2.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-CRESYL PHENYLACETATE
CID 60997
2(3H)-Benzofuranone
CID 68382
3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
Bermoprofen
CID 54204
Xanthene-9-carboxylic acid
CID 65736
Furobufen
CID 38117
4,4'-(1,2-Diethylethylene)diphenyl dipropionate
CID 107342
6-Methyl-4-phenyl-3,4-dihydrochromen-2-one
CID 3791643
(E)-3-[3-(3-methylbut-2-enyl)-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
CID 9947201
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
Furofenac
CID 42091
Calycin
CID 54694371

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid?
The IUPAC name of 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid (CID 3059741) is 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid.
What is the SMILES notation for 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid?
The canonical SMILES for 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid is CC(C(=O)O)c1ccc2c(c1)C(c1ccccc1)C(=O)O2.
What is the InChIKey of 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid?
The InChIKey is JWWACDAAEFUMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-10(16(18)19)12-7-8-14-13(9-12)15(17(20)21-14)11-5-3-2-4-6-11/h2-10,15H,1H3,(H,18,19).
What are the key properties of 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid?
2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3-phenyl-3H-1-benzofuran-5-yl)propanoic acid is sourced from PubChem (CID 3059741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).