2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid

C26H25ClN2O2 — CID 142633081

IUPAC2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
SMILESCCCCc1nc2cccc(CCl)c2n1Cc1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C26H25ClN2O2/c1-2-3-15-23-28-22-14-8-11-19(16-27)25(22)29(23)17-20-12-7-13-21(24(20)26(30)31)18-9-5-4-6-10-18/h4-14H,2-3,15-17H2,1H3,(H,30,31)
InChIKeyQZRVPUJWIRXMMO-UHFFFAOYSA-N
MW432.95 g/mol
LogP6.53
Rot. Bonds8

About 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid

2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid (PubChem CID 142633081) has the molecular formula C26H25ClN2O2 and a molecular weight of 432.95 g/mol. Its IUPAC name is 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid.

Molecular Properties

Compound Name2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
PubChem CID142633081
Molecular FormulaC26H25ClN2O2
Molecular Weight432.95 g/mol
Exact Mass432.16
IUPAC Name2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid
SMILESCCCCc1nc2cccc(CCl)c2n1Cc1cccc(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C26H25ClN2O2/c1-2-3-15-23-28-22-14-8-11-19(16-27)25(22)29(23)17-20-12-7-13-21(24(20)26(30)31)18-9-5-4-6-10-18/h4-14H,2-3,15-17H2,1H3,(H,30,31)
InChIKeyQZRVPUJWIRXMMO-UHFFFAOYSA-N
XLogP6.53
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
5-[[2-butyl-7-(cyanomethyl)benzimidazol-1-yl]methyl]-2-phenylbenzonitrile
CID 19792198
2-butyl-6-chloro-3-[(2-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 19094249
2-butyl-5-methyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid
CID 15355268
[2-[4-[[2-butyl-7-(propylamino)benzimidazol-1-yl]methyl]phenyl]phenyl] hydrogen carbonate
CID 67756161
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
ethyl 2-butyl-3-[[2-(2-cyanophenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54257699
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
CID 54532021

Frequently Asked Questions

What is the IUPAC name of 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The IUPAC name of 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid (CID 142633081) is 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid.
What is the SMILES notation for 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The canonical SMILES for 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid is CCCCc1nc2cccc(CCl)c2n1Cc1cccc(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid?
The InChIKey is QZRVPUJWIRXMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O2/c1-2-3-15-23-28-22-14-8-11-19(16-27)25(22)29(23)17-20-12-7-13-21(24(20)26(30)31)18-9-5-4-6-10-18/h4-14H,2-3,15-17H2,1H3,(H,30,31).
What are the key properties of 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid?
2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid has a molecular weight of 432.95 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-butyl-7-(chloromethyl)benzimidazol-1-yl]methyl]-6-phenylbenzoic acid is sourced from PubChem (CID 142633081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).