6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

C56H38Cl4N4O4 — CID 140534123

IUPAC6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2Cl)cc2c(nc(-c3ccc4nc(-c5ccc(Oc6ccc(Cl)cc6)cc5Cl)ccc4c3)n2C2CCCCC2)c1-c1ccc2ncccc2c1
InChIInChI=1S/C56H38Cl4N4O4/c57-36-11-15-39(16-12-36)67-41-19-21-43(46(59)29-41)45-31-51-54(52(53(45)56(65)66)34-9-23-48-32(27-34)5-4-26-61-48)63-55(64(51)38-6-2-1-3-7-38)35-10-24-49-33(28-35)8-25-50(62-49)44-22-20-42(30-47(44)60)68-40-17-13-37(58)14-18-40/h4-5,8-31,38H,1-3,6-7H2,(H,65,66)
InChIKeyIUFZTTWVDUPMKX-UHFFFAOYSA-N
MW972.76 g/mol
LogP17.20
Rot. Bonds10

About 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid

6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (PubChem CID 140534123) has the molecular formula C56H38Cl4N4O4 and a molecular weight of 972.76 g/mol. Its IUPAC name is 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
PubChem CID140534123
Molecular FormulaC56H38Cl4N4O4
Molecular Weight972.76 g/mol
Exact Mass970.16
IUPAC Name6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
SMILESO=C(O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2Cl)cc2c(nc(-c3ccc4nc(-c5ccc(Oc6ccc(Cl)cc6)cc5Cl)ccc4c3)n2C2CCCCC2)c1-c1ccc2ncccc2c1
InChIInChI=1S/C56H38Cl4N4O4/c57-36-11-15-39(16-12-36)67-41-19-21-43(46(59)29-41)45-31-51-54(52(53(45)56(65)66)34-9-23-48-32(27-34)5-4-26-61-48)63-55(64(51)38-6-2-1-3-7-38)35-10-24-49-33(28-35)8-25-50(62-49)44-22-20-42(30-47(44)60)68-40-17-13-37(58)14-18-40/h4-5,8-31,38H,1-3,6-7H2,(H,65,66)
InChIKeyIUFZTTWVDUPMKX-UHFFFAOYSA-N
XLogP17.20
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.76
LogP ≤ 517.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(4-chlorophenyl)-5-(3-pyrrolidin-1-ylpropoxy)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276067
6-carbamoyl-7-(4-chlorophenyl)-2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid
CID 140534302
6-(5-carboxy-1-cyclohexylbenzimidazol-2-yl)-3-quinolin-6-ylquinoline-2-carboxylic acid
CID 140534262
2-[2-[2-(4-chlorophenyl)-5-(pyrrolidine-1-carbonyl)phenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11181341
quinolin-6-yl 1-cyclohexyl-2-[2-[3-(pyrrolidin-1-ylmethyl)phenyl]quinolin-6-yl]benzimidazole-5-carboxylate
CID 140534300
2-[2-[2-(4-aminophenyl)-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 89200947
2-[4-[[2-(4-chlorophenyl)-5-methylphenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid;formamide
CID 142962536
4-(4-chlorophenyl)-3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoic acid
CID 6483197
2-[4-[[2-(4-chlorophenyl)-5-(dimethylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 11845101
2-[2-[(4-chlorophenyl)carbamoyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
CID 5276128
1-cyclohexyl-6-phenyl-2-(2-phenyl-1,2,3,4-tetrahydroquinolin-6-yl)-4-(1,2,3,4-tetrahydroquinolin-6-yl)benzimidazole-5-carboxylic acid
CID 140534106
2-(4-chlorophenyl)-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 23516040

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The IUPAC name of 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid (CID 140534123) is 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is O=C(O)c1c(-c2ccc(Oc3ccc(Cl)cc3)cc2Cl)cc2c(nc(-c3ccc4nc(-c5ccc(Oc6ccc(Cl)cc6)cc5Cl)ccc4c3)n2C2CCCCC2)c1-c1ccc2ncccc2c1.
What is the InChIKey of 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
The InChIKey is IUFZTTWVDUPMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38Cl4N4O4/c57-36-11-15-39(16-12-36)67-41-19-21-43(46(59)29-41)45-31-51-54(52(53(45)56(65)66)34-9-23-48-32(27-34)5-4-26-61-48)63-55(64(51)38-6-2-1-3-7-38)35-10-24-49-33(28-35)8-25-50(62-49)44-22-20-42(30-47(44)60)68-40-17-13-37(58)14-18-40/h4-5,8-31,38H,1-3,6-7H2,(H,65,66).
What are the key properties of 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid?
6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid has a molecular weight of 972.76 g/mol, XLogP of 17.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-4-(4-chlorophenoxy)phenyl]-2-[2-[2-chloro-4-(4-chlorophenoxy)phenyl]quinolin-6-yl]-1-cyclohexyl-4-quinolin-6-ylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 140534123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).