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

C29H23ClN4O2 — CID 23646767

IUPAC4-[[5-[[4-(3-chlorophenyl)-1-methyl-2-oxoquinolin-6-yl]methoxymethyl]imidazol-1-yl]methyl]benzonitrile
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H23ClN4O2/c1-33-28-10-9-22(11-27(28)26(13-29(33)35)23-3-2-4-24(30)12-23)17-36-18-25-15-32-19-34(25)16-21-7-5-20(14-31)6-8-21/h2-13,15,19H,16-18H2,1H3
InChIKeyAACXPWKKIIIIEL-UHFFFAOYSA-N
MW494.98 g/mol
LogP5.69
Rot. Bonds7

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 23646767) 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 CID23646767
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
SMILESCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3cncn3Cc3ccc(C#N)cc3)ccc21
InChIInChI=1S/C29H23ClN4O2/c1-33-28-10-9-22(11-27(28)26(13-29(33)35)23-3-2-4-24(30)12-23)17-36-18-25-15-32-19-34(25)16-21-7-5-20(14-31)6-8-21/h2-13,15,19H,16-18H2,1H3
InChIKeyAACXPWKKIIIIEL-UHFFFAOYSA-N
XLogP5.69
TPSA72.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.98
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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 23646767) 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 Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(COCc3cncn3Cc3ccc(C#N)cc3)ccc21.
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 AACXPWKKIIIIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClN4O2/c1-33-28-10-9-22(11-27(28)26(13-29(33)35)23-3-2-4-24(30)12-23)17-36-18-25-15-32-19-34(25)16-21-7-5-20(14-31)6-8-21/h2-13,15,19H,16-18H2,1H3.
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 5.69, 7 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 23646767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).