1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C36H30FN3O3 — CID 5276074

IUPAC1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(F)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30FN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)
InChIKeyBYYITRQPHVQEDK-UHFFFAOYSA-N
MW571.65 g/mol
LogP8.94
Rot. Bonds6

About 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276074) has the molecular formula C36H30FN3O3 and a molecular weight of 571.65 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276074
Molecular FormulaC36H30FN3O3
Molecular Weight571.65 g/mol
Exact Mass571.23
IUPAC Name1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(F)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30FN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42)
InChIKeyBYYITRQPHVQEDK-UHFFFAOYSA-N
XLogP8.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.65
LogP ≤ 58.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276074) is 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(F)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is BYYITRQPHVQEDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30FN3O3/c1-43-28-14-15-29(22-7-12-26(37)13-8-22)30(21-28)32-17-9-23-19-24(10-16-31(23)38-32)35-39-33-20-25(36(41)42)11-18-34(33)40(35)27-5-3-2-4-6-27/h7-21,27H,2-6H2,1H3,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 571.65 g/mol, XLogP of 8.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[2-(4-fluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).