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

C33H28Cl2N2O3 — CID 10188179

IUPAC2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H28Cl2N2O3/c34-25-11-6-21(7-12-25)29-16-13-26(35)18-24(29)20-40-28-14-8-22(9-15-28)32-36-30-19-23(33(38)39)10-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)
InChIKeyCRRUDWMTYYAPJT-UHFFFAOYSA-N
MW571.50 g/mol
LogP9.46
Rot. Bonds7

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

2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 10188179) has the molecular formula C33H28Cl2N2O3 and a molecular weight of 571.50 g/mol. Its IUPAC name is 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID10188179
Molecular FormulaC33H28Cl2N2O3
Molecular Weight571.50 g/mol
Exact Mass570.15
IUPAC Name2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1
InChIInChI=1S/C33H28Cl2N2O3/c34-25-11-6-21(7-12-25)29-16-13-26(35)18-24(29)20-40-28-14-8-22(9-15-28)32-36-30-19-23(33(38)39)10-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39)
InChIKeyCRRUDWMTYYAPJT-UHFFFAOYSA-N
XLogP9.46
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.50
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 10188179) is 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is O=C(O)c1ccc2c(c1)nc(-c1ccc(OCc3cc(Cl)ccc3-c3ccc(Cl)cc3)cc1)n2C1CCCCC1.
What is the InChIKey of 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is CRRUDWMTYYAPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O3/c34-25-11-6-21(7-12-25)29-16-13-26(35)18-24(29)20-40-28-14-8-22(9-15-28)32-36-30-19-23(33(38)39)10-17-31(30)37(32)27-4-2-1-3-5-27/h6-19,27H,1-5,20H2,(H,38,39).
What are the key properties of 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 571.50 g/mol, XLogP of 9.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-chloro-2-(4-chlorophenyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 10188179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).