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

C23H17FN2O4 — CID 143956974

IUPAC3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(N)cc(C(=O)O)c3)cc12
InChIInChI=1S/C23H17FN2O4/c1-26-22(27)20-18-11-13(14-8-15(23(28)29)10-17(25)9-14)4-7-19(18)30-21(20)12-2-5-16(24)6-3-12/h2-11H,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyVZGAPWSNRHVHSD-UHFFFAOYSA-N
MW404.40 g/mol
LogP4.55
Rot. Bonds4

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

3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (PubChem CID 143956974) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
PubChem CID143956974
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(N)cc(C(=O)O)c3)cc12
InChIInChI=1S/C23H17FN2O4/c1-26-22(27)20-18-11-13(14-8-15(23(28)29)10-17(25)9-14)4-7-19(18)30-21(20)12-2-5-16(24)6-3-12/h2-11H,25H2,1H3,(H,26,27)(H,28,29)
InChIKeyVZGAPWSNRHVHSD-UHFFFAOYSA-N
XLogP4.55
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3-carbamoylphenyl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275770
2-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid
CID 59275666
2-fluoro-3-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-4-methylbenzoic acid
CID 59275131
ethane;5-[3-(ethylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 143956901
5-[4-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275720
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)-5-[3-[[1-(4-fluorophenyl)cyclopropyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275141
2-(4-fluorophenyl)-5-[3-[[1-(hydroxymethyl)cyclopentyl]carbamoyl]phenyl]-N-methyl-1-benzofuran-3-carboxamide
CID 59275497
5-[4-[(3S)-3-acetamidopyrrolidine-1-carbonyl]phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 59275673
2-(4-fluorophenyl)-N-methyl-5-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]-1-benzofuran-3-carboxamide
CID 59275235
2-(4-fluorophenyl)-N-methyl-5-[3-(3-methylbutylcarbamoyl)phenyl]-1-benzofuran-3-carboxamide
CID 59275255
2-(4-fluorophenyl)-N-methyl-5-[4-(oxan-2-yloxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275605

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid (CID 143956974) is 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(N)cc(C(=O)O)c3)cc12.
What is the InChIKey of 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
The InChIKey is VZGAPWSNRHVHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/c1-26-22(27)20-18-11-13(14-8-15(23(28)29)10-17(25)9-14)4-7-19(18)30-21(20)12-2-5-16(24)6-3-12/h2-11H,25H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid?
3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid has a molecular weight of 404.40 g/mol, XLogP of 4.55, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]benzoic acid is sourced from PubChem (CID 143956974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).