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

C37H33N3O4 — CID 5276139

IUPAC1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccccc2OC)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H33N3O4/c1-43-27-15-16-28(29-10-6-7-11-35(29)44-2)30(22-27)32-18-12-23-20-24(13-17-31(23)38-32)36-39-33-21-25(37(41)42)14-19-34(33)40(36)26-8-4-3-5-9-26/h6-7,10-22,26H,3-5,8-9H2,1-2H3,(H,41,42)
InChIKeyGFBHJNNDCYRLJW-UHFFFAOYSA-N
MW583.69 g/mol
LogP8.81
Rot. Bonds7

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

1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276139) has the molecular formula C37H33N3O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276139
Molecular FormulaC37H33N3O4
Molecular Weight583.69 g/mol
Exact Mass583.25
IUPAC Name1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccccc2OC)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H33N3O4/c1-43-27-15-16-28(29-10-6-7-11-35(29)44-2)30(22-27)32-18-12-23-20-24(13-17-31(23)38-32)36-39-33-21-25(37(41)42)14-19-34(33)40(36)26-8-4-3-5-9-26/h6-7,10-22,26H,3-5,8-9H2,1-2H3,(H,41,42)
InChIKeyGFBHJNNDCYRLJW-UHFFFAOYSA-N
XLogP8.81
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.69
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276139) is 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccccc2OC)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is GFBHJNNDCYRLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33N3O4/c1-43-27-15-16-28(29-10-6-7-11-35(29)44-2)30(22-27)32-18-12-23-20-24(13-17-31(23)38-32)36-39-33-21-25(37(41)42)14-19-34(33)40(36)26-8-4-3-5-9-26/h6-7,10-22,26H,3-5,8-9H2,1-2H3,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 583.69 g/mol, XLogP of 8.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-methoxy-2-(2-methoxyphenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).