(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

C18H13FN2O4 — CID 166606602

IUPAC(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1nc2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C18H13FN2O4/c19-12-6-2-1-5-11(12)10-21-14-8-4-3-7-13(14)20-17(21)15(22)9-16(23)18(24)25/h1-9,22H,10H2,(H,24,25)/b15-9-
InChIKeyBJRAXNQJGWSYTB-DHDCSXOGSA-N
MW340.31 g/mol
LogP2.78
Rot. Bonds5

About (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid

(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (PubChem CID 166606602) has the molecular formula C18H13FN2O4 and a molecular weight of 340.31 g/mol. Its IUPAC name is (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
PubChem CID166606602
Molecular FormulaC18H13FN2O4
Molecular Weight340.31 g/mol
Exact Mass340.09
IUPAC Name(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid
SMILESO=C(O)C(=O)/C=C(\O)c1nc2ccccc2n1Cc1ccccc1F
InChIInChI=1S/C18H13FN2O4/c19-12-6-2-1-5-11(12)10-21-14-8-4-3-7-13(14)20-17(21)15(22)9-16(23)18(24)25/h1-9,22H,10H2,(H,24,25)/b15-9-
InChIKeyBJRAXNQJGWSYTB-DHDCSXOGSA-N
XLogP2.78
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic 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 (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The IUPAC name of (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid (CID 166606602) is (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid.
What is the SMILES notation for (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The canonical SMILES for (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is O=C(O)C(=O)/C=C(\O)c1nc2ccccc2n1Cc1ccccc1F.
What is the InChIKey of (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
The InChIKey is BJRAXNQJGWSYTB-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H13FN2O4/c19-12-6-2-1-5-11(12)10-21-14-8-4-3-7-13(14)20-17(21)15(22)9-16(23)18(24)25/h1-9,22H,10H2,(H,24,25)/b15-9-.
What are the key properties of (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid?
(Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid has a molecular weight of 340.31 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxy-2-oxobut-3-enoic acid is sourced from PubChem (CID 166606602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).