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

C29H23ClN4O2 — CID 23646768

IUPAC4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1
InChIInChI=1S/C29H23ClN4O2/c1-33-18-32-16-27(33)29(21-9-6-19(15-31)7-10-21)36-17-20-8-11-26-25(12-20)24(14-28(35)34(26)2)22-4-3-5-23(30)13-22/h3-14,16,18,29H,17H2,1-2H3
InChIKeyPIYOLZSOKZLXNI-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.77
Rot. Bonds6

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

4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (PubChem CID 23646768) has the molecular formula C29H23ClN4O2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
PubChem CID23646768
Molecular FormulaC29H23ClN4O2
Molecular Weight494.98 g/mol
Exact Mass494.15
IUPAC Name4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile
SMILESCn1cncc1C(OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1
InChIInChI=1S/C29H23ClN4O2/c1-33-18-32-16-27(33)29(21-9-6-19(15-31)7-10-21)36-17-20-8-11-26-25(12-20)24(14-28(35)34(26)2)22-4-3-5-23(30)13-22/h3-14,16,18,29H,17H2,1-2H3
InChIKeyPIYOLZSOKZLXNI-UHFFFAOYSA-N
XLogP5.77
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The IUPAC name of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile (CID 23646768) is 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile.
What is the SMILES notation for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The canonical SMILES for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is Cn1cncc1C(OCc1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1ccc(C#N)cc1.
What is the InChIKey of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
The InChIKey is PIYOLZSOKZLXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-33-18-32-16-27(33)29(21-9-6-19(15-31)7-10-21)36-17-20-8-11-26-25(12-20)24(14-28(35)34(26)2)22-4-3-5-23(30)13-22/h3-14,16,18,29H,17H2,1-2H3.
What are the key properties of 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile?
4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile has a molecular weight of 494.98 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxy-(3-methylimidazol-4-yl)methyl]benzonitrile is sourced from PubChem (CID 23646768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).