6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile

C21H18Cl2N2 — CID 86683066

IUPAC6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile
SMILESCCC(CC)c1nc2ccc(Cl)cc2c(-c2cccc(Cl)c2)c1C#N
InChIInChI=1S/C21H18Cl2N2/c1-3-13(4-2)21-18(12-24)20(14-6-5-7-15(22)10-14)17-11-16(23)8-9-19(17)25-21/h5-11,13H,3-4H2,1-2H3
InChIKeySEDGWGHFOMKMJN-UHFFFAOYSA-N
MW369.30 g/mol
LogP6.98
Rot. Bonds4

About 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile

6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile (PubChem CID 86683066) has the molecular formula C21H18Cl2N2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile
PubChem CID86683066
Molecular FormulaC21H18Cl2N2
Molecular Weight369.30 g/mol
Exact Mass368.08
IUPAC Name6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile
SMILESCCC(CC)c1nc2ccc(Cl)cc2c(-c2cccc(Cl)c2)c1C#N
InChIInChI=1S/C21H18Cl2N2/c1-3-13(4-2)21-18(12-24)20(14-6-5-7-15(22)10-14)17-11-16(23)8-9-19(17)25-21/h5-11,13H,3-4H2,1-2H3
InChIKeySEDGWGHFOMKMJN-UHFFFAOYSA-N
XLogP6.98
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.30
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-6-pentan-3-ylphenanthridine
CID 132849267
2-[[4-(3-chlorophenyl)-3-cyano-6-methoxyquinolin-2-yl]amino]-N,N-dimethylacetamide
CID 68659691
6-chloro-2-(2-methylpyrrolidin-1-yl)-4-phenylquinoline-3-carbonitrile
CID 86682991
6-chloro-2-ethyl-3-methyl-4-phenylquinoline
CID 71419956
6-chloro-2-ethyl-4-phenylquinoline
CID 622532
6-chloro-2-methyl-4-phenyl-3-propylquinoline
CID 2439854
6-bromo-2,4-dichloro-3-(3-chlorophenyl)quinoline
CID 90101624
6-chloro-3-heptyl-4-phenylquinolin-2-amine
CID 174265531
4,6-dichloro-2-(difluoromethyl)quinoline-3-carbonitrile;4,6-dichloro-8-(difluoromethyl)quinoline-3-carbonitrile
CID 157465150
2-amino-6-(3-chlorophenyl)-4-(2,6-dichlorophenyl)-5-methylpyridine-3-carbonitrile
CID 3328152
2-amino-6-(3-chlorophenyl)-5-methyl-4-(4-methylphenyl)pyridine-3-carbonitrile
CID 3324008
3-(3-chlorophenyl)pentanenitrile
CID 83685399

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile?
The IUPAC name of 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile (CID 86683066) is 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile is CCC(CC)c1nc2ccc(Cl)cc2c(-c2cccc(Cl)c2)c1C#N.
What is the InChIKey of 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile?
The InChIKey is SEDGWGHFOMKMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2/c1-3-13(4-2)21-18(12-24)20(14-6-5-7-15(22)10-14)17-11-16(23)8-9-19(17)25-21/h5-11,13H,3-4H2,1-2H3.
What are the key properties of 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile?
6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile has a molecular weight of 369.30 g/mol, XLogP of 6.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chlorophenyl)-2-pentan-3-ylquinoline-3-carbonitrile is sourced from PubChem (CID 86683066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).