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

C23H26N2O4 — CID 162670831

IUPAC4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(COc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C23H26N2O4/c1-15-4-3-5-16(12-15)14-28-23-24-20-13-19(10-11-21(20)25(23)2)29-18-8-6-17(7-9-18)22(26)27/h3-5,10-13,17-18H,6-9,14H2,1-2H3,(H,26,27)
InChIKeyKWKLIUZZSNHQPG-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.48
Rot. Bonds6

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

4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (PubChem CID 162670831) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
PubChem CID162670831
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Name4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid
SMILESCc1cccc(COc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1
InChIInChI=1S/C23H26N2O4/c1-15-4-3-5-16(12-15)14-28-23-24-20-13-19(10-11-21(20)25(23)2)29-18-8-6-17(7-9-18)22(26)27/h3-5,10-13,17-18H,6-9,14H2,1-2H3,(H,26,27)
InChIKeyKWKLIUZZSNHQPG-UHFFFAOYSA-N
XLogP4.48
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid (CID 162670831) is 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is Cc1cccc(COc2nc3cc(OC4CCC(C(=O)O)CC4)ccc3n2C)c1.
What is the InChIKey of 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
The InChIKey is KWKLIUZZSNHQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-15-4-3-5-16(12-15)14-28-23-24-20-13-19(10-11-21(20)25(23)2)29-18-8-6-17(7-9-18)22(26)27/h3-5,10-13,17-18H,6-9,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid?
4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[(3-methylphenyl)methoxy]benzimidazol-5-yl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 162670831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).