4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

C23H25ClN2O3 — CID 162645154

IUPAC4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)c(Cl)cc3n2C)c1
InChIInChI=1S/C23H25ClN2O3/c1-14-4-3-5-15(10-14)11-22-25-19-13-21(18(24)12-20(19)26(22)2)29-17-8-6-16(7-9-17)23(27)28/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3,(H,27,28)
InChIKeyBXQGABATXJKVQH-UHFFFAOYSA-N
MW412.92 g/mol
LogP5.15
Rot. Bonds5

About 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid

4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162645154) has the molecular formula C23H25ClN2O3 and a molecular weight of 412.92 g/mol. Its IUPAC name is 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162645154
Molecular FormulaC23H25ClN2O3
Molecular Weight412.92 g/mol
Exact Mass412.16
IUPAC Name4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)c(Cl)cc3n2C)c1
InChIInChI=1S/C23H25ClN2O3/c1-14-4-3-5-15(10-14)11-22-25-19-13-21(18(24)12-20(19)26(22)2)29-17-8-6-16(7-9-17)23(27)28/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3,(H,27,28)
InChIKeyBXQGABATXJKVQH-UHFFFAOYSA-N
XLogP5.15
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.92
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (CID 162645154) is 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is Cc1cccc(Cc2nc3cc(OC4CCC(C(=O)O)CC4)c(Cl)cc3n2C)c1.
What is the InChIKey of 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is BXQGABATXJKVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O3/c1-14-4-3-5-15(10-14)11-22-25-19-13-21(18(24)12-20(19)26(22)2)29-17-8-6-16(7-9-17)23(27)28/h3-5,10,12-13,16-17H,6-9,11H2,1-2H3,(H,27,28).
What are the key properties of 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 412.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-1-methyl-2-[(3-methylphenyl)methyl]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162645154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).