1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C36H30N4O5 — CID 5276040

IUPAC1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30N4O5/c1-45-28-13-14-29(22-6-5-9-27(19-22)40(43)44)30(21-28)32-16-10-23-18-24(11-15-31(23)37-32)35-38-33-20-25(36(41)42)12-17-34(33)39(35)26-7-3-2-4-8-26/h5-6,9-21,26H,2-4,7-8H2,1H3,(H,41,42)
InChIKeyJZZAYLDFVIEESA-UHFFFAOYSA-N
MW598.66 g/mol
LogP8.71
Rot. Bonds7

About 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276040) has the molecular formula C36H30N4O5 and a molecular weight of 598.66 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276040
Molecular FormulaC36H30N4O5
Molecular Weight598.66 g/mol
Exact Mass598.22
IUPAC Name1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2cccc([N+](=O)[O-])c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C36H30N4O5/c1-45-28-13-14-29(22-6-5-9-27(19-22)40(43)44)30(21-28)32-16-10-23-18-24(11-15-31(23)37-32)35-38-33-20-25(36(41)42)12-17-34(33)39(35)26-7-3-2-4-8-26/h5-6,9-21,26H,2-4,7-8H2,1H3,(H,41,42)
InChIKeyJZZAYLDFVIEESA-UHFFFAOYSA-N
XLogP8.71
TPSA120.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 58.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276040) is 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2cccc([N+](=O)[O-])c2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is JZZAYLDFVIEESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O5/c1-45-28-13-14-29(22-6-5-9-27(19-22)40(43)44)30(21-28)32-16-10-23-18-24(11-15-31(23)37-32)35-38-33-20-25(36(41)42)12-17-34(33)39(35)26-7-3-2-4-8-26/h5-6,9-21,26H,2-4,7-8H2,1H3,(H,41,42).
What are the key properties of 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 598.66 g/mol, XLogP of 8.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[5-methoxy-2-(3-nitrophenyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).