3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid

C22H14ClFO3 — CID 67186053

IUPAC3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3oc(Cc4cc(F)cc(Cl)c4)cc23)c1
InChIInChI=1S/C22H14ClFO3/c23-16-7-13(8-17(24)11-16)9-18-12-20-19(5-2-6-21(20)27-18)14-3-1-4-15(10-14)22(25)26/h1-8,10-12H,9H2,(H,25,26)
InChIKeySJXAMQPXRZHVQP-UHFFFAOYSA-N
MW380.80 g/mol
LogP6.18
Rot. Bonds4

About 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid

3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid (PubChem CID 67186053) has the molecular formula C22H14ClFO3 and a molecular weight of 380.80 g/mol. Its IUPAC name is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid
PubChem CID67186053
Molecular FormulaC22H14ClFO3
Molecular Weight380.80 g/mol
Exact Mass380.06
IUPAC Name3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc3oc(Cc4cc(F)cc(Cl)c4)cc23)c1
InChIInChI=1S/C22H14ClFO3/c23-16-7-13(8-17(24)11-16)9-18-12-20-19(5-2-6-21(20)27-18)14-3-1-4-15(10-14)22(25)26/h1-8,10-12H,9H2,(H,25,26)
InChIKeySJXAMQPXRZHVQP-UHFFFAOYSA-N
XLogP6.18
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid?
The IUPAC name of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid (CID 67186053) is 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid is O=C(O)c1cccc(-c2cccc3oc(Cc4cc(F)cc(Cl)c4)cc23)c1.
What is the InChIKey of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid?
The InChIKey is SJXAMQPXRZHVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClFO3/c23-16-7-13(8-17(24)11-16)9-18-12-20-19(5-2-6-21(20)27-18)14-3-1-4-15(10-14)22(25)26/h1-8,10-12H,9H2,(H,25,26).
What are the key properties of 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid?
3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid has a molecular weight of 380.80 g/mol, XLogP of 6.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3-chloro-5-fluorophenyl)methyl]-1-benzofuran-4-yl]benzoic acid is sourced from PubChem (CID 67186053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).