2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid

C31H23FN2O5 — CID 59275256

IUPAC2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)Nc4cccc(CC(=O)O)c4)c3)cc12
InChIInChI=1S/C31H23FN2O5/c1-33-31(38)28-25-17-21(10-13-26(25)39-29(28)19-8-11-23(32)12-9-19)20-5-3-6-22(16-20)30(37)34-24-7-2-4-18(14-24)15-27(35)36/h2-14,16-17H,15H2,1H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyOFWDMOXHAVUNKD-UHFFFAOYSA-N
MW522.53 g/mol
LogP6.14
Rot. Bonds7

About 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid

2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid (PubChem CID 59275256) has the molecular formula C31H23FN2O5 and a molecular weight of 522.53 g/mol. Its IUPAC name is 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
PubChem CID59275256
Molecular FormulaC31H23FN2O5
Molecular Weight522.53 g/mol
Exact Mass522.16
IUPAC Name2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)Nc4cccc(CC(=O)O)c4)c3)cc12
InChIInChI=1S/C31H23FN2O5/c1-33-31(38)28-25-17-21(10-13-26(25)39-29(28)19-8-11-23(32)12-9-19)20-5-3-6-22(16-20)30(37)34-24-7-2-4-18(14-24)15-27(35)36/h2-14,16-17H,15H2,1H3,(H,33,38)(H,34,37)(H,35,36)
InChIKeyOFWDMOXHAVUNKD-UHFFFAOYSA-N
XLogP6.14
TPSA108.64 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.53
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic 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

5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
2-(4-fluorophenyl)-5-[3-[[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275316
2-(4-fluorophenyl)-N-methyl-5-[3-[2-(1-phenylcyclopropyl)acetyl]phenyl]-1-benzofuran-3-carboxamide
CID 58472686
2-(4-fluorophenyl)-N-methyl-5-[3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275514
2-(4-fluorophenyl)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
methyl 1-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]cyclopropane-1-carboxylate
CID 143956944
2-(4-fluorophenyl)-N-methyl-5-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275277
5-[3-(2-benzylpyrazol-3-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275233
2-(4-fluorophenyl)-5-[3-[[(2E,4Z)-6-iodo-2-methylhexa-2,4-dienyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 88900782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid?
The IUPAC name of 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid (CID 59275256) is 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cccc(C(=O)Nc4cccc(CC(=O)O)c4)c3)cc12.
What is the InChIKey of 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid?
The InChIKey is OFWDMOXHAVUNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN2O5/c1-33-31(38)28-25-17-21(10-13-26(25)39-29(28)19-8-11-23(32)12-9-19)20-5-3-6-22(16-20)30(37)34-24-7-2-4-18(14-24)15-27(35)36/h2-14,16-17H,15H2,1H3,(H,33,38)(H,34,37)(H,35,36).
What are the key properties of 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid?
2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 522.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 59275256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).