1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one

C23H25Cl2NO2 — CID 159263251

IUPAC1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C23H25Cl2NO2/c1-15(2)12-23(28)26-11-3-4-17-13-16(5-9-21(17)26)6-10-22(27)18-7-8-19(24)20(25)14-18/h5,7-9,13-15H,3-4,6,10-12H2,1-2H3
InChIKeyKWTVGDHZSPILGE-UHFFFAOYSA-N
MW418.36 g/mol
LogP6.13
Rot. Bonds6

About 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one

1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one (PubChem CID 159263251) has the molecular formula C23H25Cl2NO2 and a molecular weight of 418.36 g/mol. Its IUPAC name is 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
PubChem CID159263251
Molecular FormulaC23H25Cl2NO2
Molecular Weight418.36 g/mol
Exact Mass417.13
IUPAC Name1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(Cl)c(Cl)c3)ccc21
InChIInChI=1S/C23H25Cl2NO2/c1-15(2)12-23(28)26-11-3-4-17-13-16(5-9-21(17)26)6-10-22(27)18-7-8-19(24)20(25)14-18/h5,7-9,13-15H,3-4,6,10-12H2,1-2H3
InChIKeyKWTVGDHZSPILGE-UHFFFAOYSA-N
XLogP6.13
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.36
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-1-[6-[3-oxo-3-[4-(trifluoromethyl)phenyl]propyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 158471826
1-[6-(2-aminoacetyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one
CID 82341227
5-[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]pentanoic acid
CID 95414286
1-[5-(4-aminobutanoyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82340988
N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]-4-(trifluoromethyl)benzamide
CID 142580229
3-chloro-N-[[1-(3-methylbutanoyl)-3,4-dihydro-2H-quinolin-6-yl]methyl]benzamide
CID 142580111
1-[5-(2-bromoacetyl)-2,3-dihydroindol-1-yl]-3-methylbutan-1-one
CID 82258608
3-methyl-1-(6-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 134060030
3,4-dichloro-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7498736
1-[6-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 28803858
2-chloro-N-[[1-(3-methylbutanoyl)-2,3-dihydroindol-5-yl]methyl]benzamide
CID 53093940
N,N-diethyl-1-(3-methylbutanoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 134031013

Frequently Asked Questions

What is the IUPAC name of 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one (CID 159263251) is 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCCc2cc(CCC(=O)c3ccc(Cl)c(Cl)c3)ccc21.
What is the InChIKey of 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one?
The InChIKey is KWTVGDHZSPILGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO2/c1-15(2)12-23(28)26-11-3-4-17-13-16(5-9-21(17)26)6-10-22(27)18-7-8-19(24)20(25)14-18/h5,7-9,13-15H,3-4,6,10-12H2,1-2H3.
What are the key properties of 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one?
1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one has a molecular weight of 418.36 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[3-(3,4-dichlorophenyl)-3-oxopropyl]-3,4-dihydro-2H-quinolin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 159263251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).