4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

C25H24N2O3 — CID 15546114

IUPAC4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24N2O3/c1-2-6-23-26-21-15-20(24(28)18-7-4-3-5-8-18)13-14-22(21)27(23)16-17-9-11-19(12-10-17)25(29)30/h3-5,7-15,24,28H,2,6,16H2,1H3,(H,29,30)
InChIKeyHWAQPYPHKXNBJV-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.82
Rot. Bonds7

About 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid

4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 15546114) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
PubChem CID15546114
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C25H24N2O3/c1-2-6-23-26-21-15-20(24(28)18-7-4-3-5-8-18)13-14-22(21)27(23)16-17-9-11-19(12-10-17)25(29)30/h3-5,7-15,24,28H,2,6,16H2,1H3,(H,29,30)
InChIKeyHWAQPYPHKXNBJV-UHFFFAOYSA-N
XLogP4.82
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoate
CID 15546117
4-[(2-butylbenzimidazol-1-yl)methyl]benzoic acid
CID 14987298
methyl 4-[(5-benzoyl-2-propylbenzimidazol-1-yl)methyl]benzoate
CID 15546115
1-benzyl-2-propylbenzimidazole
CID 764560
4-[[2-butyl-5-(piperazine-1-carbonyl)benzimidazol-1-yl]methyl]benzoic acid
CID 67300414
2-propyl-1-(1,3-thiazol-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 63823909
1-[(4-methylphenyl)methyl]-2-propylbenzimidazole
CID 884778
1-[2-(ethylamino)-2-oxoethyl]-2-propylbenzimidazole-5-carboxylic acid
CID 43566684
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
2-(2-chloroethyl)-1-ethylbenzimidazole-5-carboxylic acid
CID 100586866
1-[(4-fluorophenyl)methyl]-2-[2-(propanoylamino)ethyl]benzimidazole-5-carboxylic acid
CID 24717827
1-benzyl-2-[(2,4-dimethylphenoxy)methyl]benzimidazole-5-carboxylic acid
CID 46310985

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid (CID 15546114) is 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is CCCc1nc2cc(C(O)c3ccccc3)ccc2n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is HWAQPYPHKXNBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3/c1-2-6-23-26-21-15-20(24(28)18-7-4-3-5-8-18)13-14-22(21)27(23)16-17-9-11-19(12-10-17)25(29)30/h3-5,7-15,24,28H,2,6,16H2,1H3,(H,29,30).
What are the key properties of 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid?
4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 400.48 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[hydroxy(phenyl)methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 15546114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).