1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid

C27H25N5O5 — CID 23515607

IUPAC1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C27H25N5O5/c33-26(30-29-20-11-13-22(14-12-20)32(36)37)18-8-6-17(7-9-18)25-28-23-16-19(27(34)35)10-15-24(23)31(25)21-4-2-1-3-5-21/h6-16,21,29H,1-5H2,(H,30,33)(H,34,35)
InChIKeyREYUVKMECLLVSL-UHFFFAOYSA-N
MW499.53 g/mol
LogP5.57
Rot. Bonds7

About 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid (PubChem CID 23515607) has the molecular formula C27H25N5O5 and a molecular weight of 499.53 g/mol. Its IUPAC name is 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
PubChem CID23515607
Molecular FormulaC27H25N5O5
Molecular Weight499.53 g/mol
Exact Mass499.19
IUPAC Name1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C27H25N5O5/c33-26(30-29-20-11-13-22(14-12-20)32(36)37)18-8-6-17(7-9-18)25-28-23-16-19(27(34)35)10-15-24(23)31(25)21-4-2-1-3-5-21/h6-16,21,29H,1-5H2,(H,30,33)(H,34,35)
InChIKeyREYUVKMECLLVSL-UHFFFAOYSA-N
XLogP5.57
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 55.57
H-Bond Donors ≤ 53
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-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid (CID 23515607) is 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(C(=O)NNc3ccc([N+](=O)[O-])cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
The InChIKey is REYUVKMECLLVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O5/c33-26(30-29-20-11-13-22(14-12-20)32(36)37)18-8-6-17(7-9-18)25-28-23-16-19(27(34)35)10-15-24(23)31(25)21-4-2-1-3-5-21/h6-16,21,29H,1-5H2,(H,30,33)(H,34,35).
What are the key properties of 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid has a molecular weight of 499.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[4-[(4-nitroanilino)carbamoyl]phenyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 23515607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).