1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C38H35N3O4 — CID 5276080

IUPAC1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOCCOc1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43)
InChIKeyHNLWWNWEZNYSKF-UHFFFAOYSA-N
MW597.72 g/mol
LogP8.81
Rot. Bonds9

About 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276080) has the molecular formula C38H35N3O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276080
Molecular FormulaC38H35N3O4
Molecular Weight597.72 g/mol
Exact Mass597.26
IUPAC Name1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOCCOc1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43)
InChIKeyHNLWWNWEZNYSKF-UHFFFAOYSA-N
XLogP8.81
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 155433819
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2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
2-[4-[[2-(4-Chlorophenyl)-5-methoxy-phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
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CID 10120254
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CID 10122014
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-[[5-Chloro-2-(p-tolyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10143976
2-[4-[Bis(4-chlorophenyl)methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10144617

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276080) is 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COCCOc1ccc(-c2ccccc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is HNLWWNWEZNYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N3O4/c1-44-20-21-45-30-15-16-31(25-8-4-2-5-9-25)32(24-30)34-18-12-26-22-27(13-17-33(26)39-34)37-40-35-23-28(38(42)43)14-19-36(35)41(37)29-10-6-3-7-11-29/h2,4-5,8-9,12-19,22-24,29H,3,6-7,10-11,20-21H2,1H3,(H,42,43).
What are the key properties of 1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[5-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 597.72 g/mol, XLogP of 8.81, 9 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-(2-methoxyethoxy)-2-phenylphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).