3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid

C28H26N2O2 — CID 175799949

IUPAC3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCc1nc2c(-c3ccc(C4=CCCCC4)cc3)cccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H26N2O2/c1-19-29-27-25(23-15-13-22(14-16-23)21-8-3-2-4-9-21)11-6-12-26(27)30(19)18-20-7-5-10-24(17-20)28(31)32/h5-8,10-17H,2-4,9,18H2,1H3,(H,31,32)
InChIKeyPRXAVHXIJPPKPC-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.72
Rot. Bonds5

About 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid

3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid (PubChem CID 175799949) has the molecular formula C28H26N2O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
PubChem CID175799949
Molecular FormulaC28H26N2O2
Molecular Weight422.53 g/mol
Exact Mass422.20
IUPAC Name3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid
SMILESCc1nc2c(-c3ccc(C4=CCCCC4)cc3)cccc2n1Cc1cccc(C(=O)O)c1
InChIInChI=1S/C28H26N2O2/c1-19-29-27-25(23-15-13-22(14-16-23)21-8-3-2-4-9-21)11-6-12-26(27)30(19)18-20-7-5-10-24(17-20)28(31)32/h5-8,10-17H,2-4,9,18H2,1H3,(H,31,32)
InChIKeyPRXAVHXIJPPKPC-UHFFFAOYSA-N
XLogP6.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[[4-[4-(cyclohexen-1-yl)phenyl]-2-(2-hydroxyethyl)benzimidazol-1-yl]methyl]benzoate
CID 166067478
3-[[[4-[4-(cyclohexen-1-yl)phenyl]-1-(2-hydroxyethyl)indazol-3-yl]amino]methyl]benzoic acid
CID 175799865
3-[(4-amino-2-ethylbenzimidazol-1-yl)methyl]benzoic acid
CID 82067236
3-[[[4-[4-(cyclopenten-1-yl)phenyl]-1H-indazol-3-yl]amino]methyl]benzoic acid
CID 175326524
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
3-[(2-propan-2-ylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144550
4-[(2-methylbenzimidazol-1-yl)methyl]benzoic acid
CID 6498814
3-[(2-aminobenzimidazol-1-yl)methyl]benzoic acid
CID 82358949
3-[(2-cyclopropylbenzimidazol-1-yl)methyl]benzoic acid
CID 82144581
3-[[2-(methylamino)benzimidazol-1-yl]methyl]benzoic acid
CID 82359443
9-[(3-carboxyphenyl)methyl]-5,6,7,8-tetrahydrocarbazole-1-carboxylic acid
CID 10405518
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid (CID 175799949) is 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid is Cc1nc2c(-c3ccc(C4=CCCCC4)cc3)cccc2n1Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid?
The InChIKey is PRXAVHXIJPPKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O2/c1-19-29-27-25(23-15-13-22(14-16-23)21-8-3-2-4-9-21)11-6-12-26(27)30(19)18-20-7-5-10-24(17-20)28(31)32/h5-8,10-17H,2-4,9,18H2,1H3,(H,31,32).
What are the key properties of 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid?
3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid has a molecular weight of 422.53 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(cyclohexen-1-yl)phenyl]-2-methylbenzimidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 175799949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).