1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C36H29F2N3O3 — CID 5276146

IUPAC1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(F)c(F)c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H29F2N3O3/c1-44-26-11-12-27(21-7-13-29(37)30(38)18-21)28(20-26)32-15-8-22-17-23(9-14-31(22)39-32)35-40-33-19-24(36(42)43)10-16-34(33)41(35)25-5-3-2-4-6-25/h7-20,25H,2-6H2,1H3,(H,42,43)
InChIKeyRUHSIIWGFOTUQV-UHFFFAOYSA-N
MW589.64 g/mol
LogP9.08
Rot. Bonds6

About 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276146) has the molecular formula C36H29F2N3O3 and a molecular weight of 589.64 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276146
Molecular FormulaC36H29F2N3O3
Molecular Weight589.64 g/mol
Exact Mass589.22
IUPAC Name1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(F)c(F)c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H29F2N3O3/c1-44-26-11-12-27(21-7-13-29(37)30(38)18-21)28(20-26)32-15-8-22-17-23(9-14-31(22)39-32)35-40-33-19-24(36(42)43)10-16-34(33)41(35)25-5-3-2-4-6-25/h7-20,25H,2-6H2,1H3,(H,42,43)
InChIKeyRUHSIIWGFOTUQV-UHFFFAOYSA-N
XLogP9.08
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.64
LogP ≤ 59.08
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-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276146) is 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(F)c(F)c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is RUHSIIWGFOTUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29F2N3O3/c1-44-26-11-12-27(21-7-13-29(37)30(38)18-21)28(20-26)32-15-8-22-17-23(9-14-31(22)39-32)35-40-33-19-24(36(42)43)10-16-34(33)41(35)25-5-3-2-4-6-25/h7-20,25H,2-6H2,1H3,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 589.64 g/mol, XLogP of 9.08, 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-(3,4-difluorophenyl)-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).