2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C41H36ClN3O4 — CID 11845102

IUPAC2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCc4ccccc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C41H36ClN3O4/c42-33-17-11-28(12-18-33)36-21-15-30(40(46)43-25-27-7-3-1-4-8-27)23-32(36)26-49-35-19-13-29(14-20-35)39-44-37-24-31(41(47)48)16-22-38(37)45(39)34-9-5-2-6-10-34/h1,3-4,7-8,11-24,34H,2,5-6,9-10,25-26H2,(H,43,46)(H,47,48)
InChIKeyRLWMUNJYSAVUMR-UHFFFAOYSA-N
MW670.21 g/mol
LogP9.74
Rot. Bonds10

About 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 11845102) has the molecular formula C41H36ClN3O4 and a molecular weight of 670.21 g/mol. Its IUPAC name is 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID11845102
Molecular FormulaC41H36ClN3O4
Molecular Weight670.21 g/mol
Exact Mass669.24
IUPAC Name2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCc4ccccc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C41H36ClN3O4/c42-33-17-11-28(12-18-33)36-21-15-30(40(46)43-25-27-7-3-1-4-8-27)23-32(36)26-49-35-19-13-29(14-20-35)39-44-37-24-31(41(47)48)16-22-38(37)45(39)34-9-5-2-6-10-34/h1,3-4,7-8,11-24,34H,2,5-6,9-10,25-26H2,(H,43,46)(H,47,48)
InChIKeyRLWMUNJYSAVUMR-UHFFFAOYSA-N
XLogP9.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 59.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 11845102) is 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(C(=O)NCc4ccccc4)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is RLWMUNJYSAVUMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36ClN3O4/c42-33-17-11-28(12-18-33)36-21-15-30(40(46)43-25-27-7-3-1-4-8-27)23-32(36)26-49-35-19-13-29(14-20-35)39-44-37-24-31(41(47)48)16-22-38(37)45(39)34-9-5-2-6-10-34/h1,3-4,7-8,11-24,34H,2,5-6,9-10,25-26H2,(H,43,46)(H,47,48).
What are the key properties of 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 670.21 g/mol, XLogP of 9.74, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-(benzylcarbamoyl)-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 11845102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).