1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate

C17H15N2O2- — CID 4525946

IUPAC1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
SMILESCC(C)c1ccc(-n2cnc3cc(C(=O)[O-])ccc32)cc1
InChIInChI=1S/C17H16N2O2/c1-11(2)12-3-6-14(7-4-12)19-10-18-15-9-13(17(20)21)5-8-16(15)19/h3-11H,1-2H3,(H,20,21)/p-1
InChIKeyUWADLYYKZSZQLK-UHFFFAOYSA-M
MW279.32 g/mol
LogP2.51
Rot. Bonds3

About 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate

1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate (PubChem CID 4525946) has the molecular formula C17H15N2O2- and a molecular weight of 279.32 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Name1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
PubChem CID4525946
Molecular FormulaC17H15N2O2-
Molecular Weight279.32 g/mol
Exact Mass279.11
IUPAC Name1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate
SMILESCC(C)c1ccc(-n2cnc3cc(C(=O)[O-])ccc32)cc1
InChIInChI=1S/C17H16N2O2/c1-11(2)12-3-6-14(7-4-12)19-10-18-15-9-13(17(20)21)5-8-16(15)19/h3-11H,1-2H3,(H,20,21)/p-1
InChIKeyUWADLYYKZSZQLK-UHFFFAOYSA-M
XLogP2.51
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)benzimidazole-5-carboxylate
CID 4525786
1-(3,4-difluorophenyl)benzimidazole-5-carboxylate
CID 3520017
5-[(Z)-2-(4-ethylphenyl)ethenyl]-1-(4-propan-2-ylphenyl)benzimidazole
CID 151682330
1-(2-methoxy-5-methylphenyl)benzimidazole-5-carboxylate
CID 3519711
N-[1-(4-methoxyphenyl)benzimidazol-5-yl]-N-[(4-propan-2-ylphenyl)methyl]acetamide
CID 24748634
4-(5-bromobenzimidazol-1-yl)benzoic acid
CID 167161055
1-(4-ethylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66793952
1-(4-tert-butylphenyl)-N-[(4-propan-2-ylphenyl)methyl]benzimidazol-5-amine
CID 66794060
ethyl 1-phenylbenzimidazole-5-carboxylate
CID 175878732
1-(3-bromo-4-methylphenyl)benzimidazole-5-carboxylic acid
CID 63547813
1-(4-propan-2-ylphenyl)-5-[(Z)-2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]ethenyl]benzimidazole
CID 175288205
[1-(4-tert-butylphenyl)benzimidazol-5-yl]-piperidin-1-ylmethanone
CID 71307830

Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate?
The IUPAC name of 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate (CID 4525946) is 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate.
What is the SMILES notation for 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate?
The canonical SMILES for 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate is CC(C)c1ccc(-n2cnc3cc(C(=O)[O-])ccc32)cc1.
What is the InChIKey of 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate?
The InChIKey is UWADLYYKZSZQLK-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N2O2/c1-11(2)12-3-6-14(7-4-12)19-10-18-15-9-13(17(20)21)5-8-16(15)19/h3-11H,1-2H3,(H,20,21)/p-1.
What are the key properties of 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate?
1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate has a molecular weight of 279.32 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 4525946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).