2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid

C16H11ClO3 — CID 57217274

IUPAC2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid
SMILESCc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1
InChIInChI=1S/C16H11ClO3/c1-9-6-7-11-13(8-9)15(17)20-14(11)10-4-2-3-5-12(10)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyMTRAMRIVISGLEF-UHFFFAOYSA-N
MW286.71 g/mol
LogP4.76
Rot. Bonds2

About 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid

2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid (PubChem CID 57217274) has the molecular formula C16H11ClO3 and a molecular weight of 286.71 g/mol. Its IUPAC name is 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid.

Molecular Properties

Compound Name2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid
PubChem CID57217274
Molecular FormulaC16H11ClO3
Molecular Weight286.71 g/mol
Exact Mass286.04
IUPAC Name2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid
SMILESCc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1
InChIInChI=1S/C16H11ClO3/c1-9-6-7-11-13(8-9)15(17)20-14(11)10-4-2-3-5-12(10)16(18)19/h2-8H,1H3,(H,18,19)
InChIKeyMTRAMRIVISGLEF-UHFFFAOYSA-N
XLogP4.76
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-Chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
CID 11164484
1-(2-Chlorophenyl)dibenzofuran-4,6-dicarboxylic acid
CID 11268614
2-Dibenzofuran-4-ylacetic acid
CID 14801626
3-(5-Chloro-1-benzofuran-2-yl)-3-phenylpropanoic acid
CID 44220091
2-[5-[(Z)-[5-(4-chlorophenyl)-2-oxofuran-3-ylidene]methyl]furan-2-yl]benzoic acid
CID 1916935
1,3-Bis(4-chlorophenyl)-5,6-dimethyl-2-benzofuran
CID 291454
2-(4-Heptanoyl-1-benzofuran-2-yl)-5-methylbenzoic acid
CID 177638842
5-Methyl-2-(4-nonanoyl-1-benzofuran-2-yl)benzoic acid
CID 177639181
Methyl 2-fluoro-6-(5-methyl-2-benzofuran-1-yl)benzoate
CID 57239281
3-[2-[(3-Chloro-4-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid
CID 67185346
3-[2-[(3-Chloro-4-fluorophenyl)methyl]-1-benzofuran-7-yl]benzoic acid
CID 67185429
3-[2-[(3-Chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid
CID 67186053

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid?
The IUPAC name of 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid (CID 57217274) is 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid.
What is the SMILES notation for 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid?
The canonical SMILES for 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid is Cc1ccc2c(-c3ccccc3C(=O)O)oc(Cl)c2c1.
What is the InChIKey of 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid?
The InChIKey is MTRAMRIVISGLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO3/c1-9-6-7-11-13(8-9)15(17)20-14(11)10-4-2-3-5-12(10)16(18)19/h2-8H,1H3,(H,18,19).
What are the key properties of 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid?
2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid has a molecular weight of 286.71 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-methyl-2-benzofuran-1-yl)benzoic acid is sourced from PubChem (CID 57217274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).