2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

C31H27N3O3 — CID 71573438

IUPAC2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-27(23-8-4-3-5-9-23)33-30(35)24-16-17-28-29(18-24)34(20-32-28)19-21-12-14-22(15-13-21)25-10-6-7-11-26(25)31(36)37/h3-18,20,27H,2,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyKAEQEOVAQHCOBH-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.33
Rot. Bonds8

About 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71573438) has the molecular formula C31H27N3O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71573438
Molecular FormulaC31H27N3O3
Molecular Weight489.58 g/mol
Exact Mass489.21
IUPAC Name2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCC(NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1
InChIInChI=1S/C31H27N3O3/c1-2-27(23-8-4-3-5-9-23)33-30(35)24-16-17-28-29(18-24)34(20-32-28)19-21-12-14-22(15-13-21)25-10-6-7-11-26(25)31(36)37/h3-18,20,27H,2,19H2,1H3,(H,33,35)(H,36,37)
InChIKeyKAEQEOVAQHCOBH-UHFFFAOYSA-N
XLogP6.33
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[6-(4-methylpentan-2-ylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572170
tert-butyl 2-[4-[[5-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 118072732
1-[(4-methylphenyl)methyl]-N-[(1S)-1-phenylpropyl]benzimidazole-5-carboxamide
CID 90380118
2-[4-[[5-(3-methylbutylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 71572066
2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 51049643
2-[4-[[5-[(4-hydroxy-3-methoxyphenyl)methylcarbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 174231899
methyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate;methyl 3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylate
CID 159585752
N-hydroxy-3-[(4-methylphenyl)methyl]benzimidazole-5-carboxamide
CID 87265938
carbon dioxide;1-[(3-phenylphenyl)methyl]-N-(1-phenylpropyl)indole-5-carboxamide;2-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;3-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[2-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid;4-[3-[[5-(1-phenylpropylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 158798543
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
2-[4-[[2-methyl-6-[[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]carbamoyl]benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 118088185

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid (CID 71573438) is 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is CCC(NC(=O)c1ccc2ncn(Cc3ccc(-c4ccccc4C(=O)O)cc3)c2c1)c1ccccc1.
What is the InChIKey of 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is KAEQEOVAQHCOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N3O3/c1-2-27(23-8-4-3-5-9-23)33-30(35)24-16-17-28-29(18-24)34(20-32-28)19-21-12-14-22(15-13-21)25-10-6-7-11-26(25)31(36)37/h3-18,20,27H,2,19H2,1H3,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 489.58 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-(1-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71573438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).