2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid

C23H16FN3O4 — CID 67068824

IUPAC2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc(C(=O)O)cc3n2O)cc1
InChIInChI=1S/C23H16FN3O4/c24-17-7-1-14(2-8-17)3-12-21(28)25-18-9-4-15(5-10-18)22-26-19-11-6-16(23(29)30)13-20(19)27(22)31/h1-13,31H,(H,25,28)(H,29,30)
InChIKeyAZGWRQIZVURLAA-UHFFFAOYSA-N
MW417.40 g/mol
LogP4.43
Rot. Bonds5

About 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid

2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid (PubChem CID 67068824) has the molecular formula C23H16FN3O4 and a molecular weight of 417.40 g/mol. Its IUPAC name is 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
PubChem CID67068824
Molecular FormulaC23H16FN3O4
Molecular Weight417.40 g/mol
Exact Mass417.11
IUPAC Name2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
SMILESO=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc(C(=O)O)cc3n2O)cc1
InChIInChI=1S/C23H16FN3O4/c24-17-7-1-14(2-8-17)3-12-21(28)25-18-9-4-15(5-10-18)22-26-19-11-6-16(23(29)30)13-20(19)27(22)31/h1-13,31H,(H,25,28)(H,29,30)
InChIKeyAZGWRQIZVURLAA-UHFFFAOYSA-N
XLogP4.43
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic 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

(E)-N-[4-(6-amino-1-hydroxybenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89209710
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
N-[2-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 68867137
3-hydroxy-2-phenylbenzimidazole-5-carboxylic acid
CID 10083635
2-[4-[[4-(dimethylamino)benzoyl]amino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid
CID 11683111
3-(6-ethynyl-3-pyridinyl)-N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]prop-2-enamide
CID 90890049
(E)-3-(4-fluorophenyl)-N-[4-[1-hydroxy-5-[2-(4-methylpiperazin-1-yl)ethoxy]-6-nitrobenzimidazol-2-yl]phenyl]prop-2-enamide
CID 25060842
(E)-N-[3-fluoro-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 89231001
(E)-N-[4-[7-[2-(dimethylamino)ethyl-methylamino]-1-hydroxy-6-nitrobenzimidazol-2-yl]phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 25060844
N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]-4-methylbenzamide
CID 91378305
(E)-3-(furan-2-yl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11523955

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid (CID 67068824) is 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid is O=C(C=Cc1ccc(F)cc1)Nc1ccc(-c2nc3ccc(C(=O)O)cc3n2O)cc1.
What is the InChIKey of 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid?
The InChIKey is AZGWRQIZVURLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4/c24-17-7-1-14(2-8-17)3-12-21(28)25-18-9-4-15(5-10-18)22-26-19-11-6-16(23(29)30)13-20(19)27(22)31/h1-13,31H,(H,25,28)(H,29,30).
What are the key properties of 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid?
2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid has a molecular weight of 417.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-fluorophenyl)prop-2-enoylamino]phenyl]-3-hydroxybenzimidazole-5-carboxylic acid is sourced from PubChem (CID 67068824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).