4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile

C28H21ClN4O — CID 23646765

IUPAC4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H21ClN4O/c1-32-27-10-9-21(12-26(27)25(14-28(32)34)22-3-2-4-23(29)13-22)17-33-18-31-16-24(33)11-19-5-7-20(15-30)8-6-19/h2-10,12-14,16,18H,11,17H2,1H3
InChIKeyPHPWMLQIAMSLPU-UHFFFAOYSA-N
MW464.96 g/mol
LogP5.57
Rot. Bonds5

About 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile

4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile (PubChem CID 23646765) has the molecular formula C28H21ClN4O and a molecular weight of 464.96 g/mol. Its IUPAC name is 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile
PubChem CID23646765
Molecular FormulaC28H21ClN4O
Molecular Weight464.96 g/mol
Exact Mass464.14
IUPAC Name4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C28H21ClN4O/c1-32-27-10-9-21(12-26(27)25(14-28(32)34)22-3-2-4-23(29)13-22)17-33-18-31-16-24(33)11-19-5-7-20(15-30)8-6-19/h2-10,12-14,16,18H,11,17H2,1H3
InChIKeyPHPWMLQIAMSLPU-UHFFFAOYSA-N
XLogP5.57
TPSA63.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.96
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The IUPAC name of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile (CID 23646765) is 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile is Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21.
What is the InChIKey of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
The InChIKey is PHPWMLQIAMSLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4O/c1-32-27-10-9-21(12-26(27)25(14-28(32)34)22-3-2-4-23(29)13-22)17-33-18-31-16-24(33)11-19-5-7-20(15-30)8-6-19/h2-10,12-14,16,18H,11,17H2,1H3.
What are the key properties of 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile?
4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile has a molecular weight of 464.96 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methyl]imidazol-4-yl]methyl]benzonitrile is sourced from PubChem (CID 23646765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).