4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid

C24H16ClN3O3 — CID 126079621

IUPAC4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H16ClN3O3/c25-19-9-10-22(31-14-15-5-7-16(8-6-15)24(29)30)17(12-19)11-18(13-26)23-27-20-3-1-2-4-21(20)28-23/h1-12H,14H2,(H,27,28)(H,29,30)/b18-11+
InChIKeyLOFIHVLPDZFKJX-WOJGMQOQSA-N
MW429.86 g/mol
LogP5.56
Rot. Bonds6

About 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid

4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid (PubChem CID 126079621) has the molecular formula C24H16ClN3O3 and a molecular weight of 429.86 g/mol. Its IUPAC name is 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
PubChem CID126079621
Molecular FormulaC24H16ClN3O3
Molecular Weight429.86 g/mol
Exact Mass429.09
IUPAC Name4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid
SMILESN#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C24H16ClN3O3/c25-19-9-10-22(31-14-15-5-7-16(8-6-15)24(29)30)17(12-19)11-18(13-26)23-27-20-3-1-2-4-21(20)28-23/h1-12H,14H2,(H,27,28)(H,29,30)/b18-11+
InChIKeyLOFIHVLPDZFKJX-WOJGMQOQSA-N
XLogP5.56
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.86
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]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

Related Compounds

4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dichlorophenoxy]methyl]benzoic acid
CID 126072730
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]-N-phenylacetamide
CID 126050353
4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2,6-dibromophenoxy]methyl]benzoic acid
CID 126072819
2-(1H-benzimidazol-2-yl)-3-(3,5-dichloro-2-phenylmethoxyphenyl)prop-2-enenitrile
CID 2958214
(E)-2-(1H-benzimidazol-2-yl)-3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enenitrile
CID 50870506
5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-phenylmethoxybenzoic acid
CID 126054298
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5286531
[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenyl] 4-chlorobenzenesulfonate
CID 126076073
2-[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-bromophenoxy]acetic acid
CID 126053129
methyl 4-[[4-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-2-methoxyphenoxy]methyl]benzoate
CID 6142592
(E)-2-(1H-benzimidazol-2-yl)-3-[5-bromo-2-[(2-chloro-6-fluorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 50871337
2-(6-methyl-1H-benzimidazol-2-yl)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
CID 4661969

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid (CID 126079621) is 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid is N#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1)c1nc2ccccc2[nH]1.
What is the InChIKey of 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid?
The InChIKey is LOFIHVLPDZFKJX-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H16ClN3O3/c25-19-9-10-22(31-14-15-5-7-16(8-6-15)24(29)30)17(12-19)11-18(13-26)23-27-20-3-1-2-4-21(20)28-23/h1-12H,14H2,(H,27,28)(H,29,30)/b18-11+.
What are the key properties of 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid?
4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid has a molecular weight of 429.86 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(E)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]-4-chlorophenoxy]methyl]benzoic acid is sourced from PubChem (CID 126079621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).