4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile

C29H22Cl2N4O2 — CID 74221009

IUPAC4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H22Cl2N4O2/c1-35-17-33-16-26(35)29(36,20-7-10-22(30)11-8-20)21-9-12-25-23(14-21)27(31)24(28(34-25)37-2)13-18-3-5-19(15-32)6-4-18/h3-12,14,16-17,36H,13H2,1-2H3
InChIKeyKSSJZMDSSDTJJP-UHFFFAOYSA-N
MW529.43 g/mol
LogP6.03
Rot. Bonds6

About 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile

4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile (PubChem CID 74221009) has the molecular formula C29H22Cl2N4O2 and a molecular weight of 529.43 g/mol. Its IUPAC name is 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
PubChem CID74221009
Molecular FormulaC29H22Cl2N4O2
Molecular Weight529.43 g/mol
Exact Mass528.11
IUPAC Name4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile
SMILESCOc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H22Cl2N4O2/c1-35-17-33-16-26(35)29(36,20-7-10-22(30)11-8-20)21-9-12-25-23(14-21)27(31)24(28(34-25)37-2)13-18-3-5-19(15-32)6-4-18/h3-12,14,16-17,36H,13H2,1-2H3
InChIKeyKSSJZMDSSDTJJP-UHFFFAOYSA-N
XLogP6.03
TPSA83.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.43
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile (CID 74221009) is 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile is COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile?
The InChIKey is KSSJZMDSSDTJJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N4O2/c1-35-17-33-16-26(35)29(36,20-7-10-22(30)11-8-20)21-9-12-25-23(14-21)27(31)24(28(34-25)37-2)13-18-3-5-19(15-32)6-4-18/h3-12,14,16-17,36H,13H2,1-2H3.
What are the key properties of 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile?
4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile has a molecular weight of 529.43 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-methoxyquinolin-3-yl]methyl]benzonitrile is sourced from PubChem (CID 74221009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).