4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile

C29H23ClN4O2 — CID 58906527

IUPAC4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOC(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H23ClN4O2/c1-33-26-11-10-22(13-25(26)24(14-28(33)35)21-4-3-5-23(30)12-21)29(36-2)27-16-32-18-34(27)17-20-8-6-19(15-31)7-9-20/h3-14,16,18,29H,17H2,1-2H3
InChIKeyDIAAVCHLFIZXPC-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.71
Rot. Bonds6

About 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 58906527) has the molecular formula C29H23ClN4O2 and a molecular weight of 494.98 g/mol. Its IUPAC name is 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID58906527
Molecular FormulaC29H23ClN4O2
Molecular Weight494.98 g/mol
Exact Mass494.15
IUPAC Name4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESCOC(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C29H23ClN4O2/c1-33-26-11-10-22(13-25(26)24(14-28(33)35)21-4-3-5-23(30)12-21)29(36-2)27-16-32-18-34(27)17-20-8-6-19(15-31)7-9-20/h3-14,16,18,29H,17H2,1-2H3
InChIKeyDIAAVCHLFIZXPC-UHFFFAOYSA-N
XLogP5.71
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 ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cp-609754
CID 46208720
N-(3-chlorophenyl)-5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzamide
CID 9869839
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 10127337
6-[(R)-(4-Chlorophenyl)(Methoxy)(1-Methyl-1h-Imidazol-5-Yl)methyl]-4-(2,6-Difluorophenyl)-1-Methylquinolin-2(1h)-One
CID 46237408
4-[(5-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl](hydroxy)methyl}-1H-imidazol-1-yl)methyl]benzonitrile
CID 9826475
4-{[5-({[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methoxy}methyl)-1H-imidazol-1-yl]methyl}benzonitrile
CID 23646767
5-(3-Chloro-phenyl)-6-[(4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 9869309
6-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3,5-dichloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10185561
6-[(3-Chloro-4-cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-5-(3-chloro-phenyl)-1-methyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile
CID 10278841
9-(3-Chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraen-11-one
CID 11038422
3-(3-chlorophenyl)-4-{[(4-cyanophenyl)(1,2-dimethyl-1H-imidazol-5-yl)methoxy]methyl}benzonitrile
CID 11430910
4-[(1-{[4-(3-chlorophenyl)-1-methyl-2-oxo-1,2-dihydroquinolin-6-yl]methyl}-1H-imidazol-5-yl)methyl]benzonitrile
CID 23646765

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile (CID 58906527) is 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile is COC(c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DIAAVCHLFIZXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-33-26-11-10-22(13-25(26)24(14-28(33)35)21-4-3-5-23(30)12-21)29(36-2)27-16-32-18-34(27)17-20-8-6-19(15-31)7-9-20/h3-14,16,18,29H,17H2,1-2H3.
What are the key properties of 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 494.98 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]-methoxymethyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 58906527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).