3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide

C18H15Cl4NO2 — CID 54492746

IUPAC3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
SMILESCN(C[C@@H](CC=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl4NO2/c1-23(18(25)13-6-14(19)9-15(20)7-13)10-12(4-5-24)11-2-3-16(21)17(22)8-11/h2-3,5-9,12H,4,10H2,1H3/t12-/m1/s1
InChIKeyXWXGQWDCEWUQFH-GFCCVEGCSA-N
MW419.14 g/mol
LogP5.74
Rot. Bonds6

About 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide

3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide (PubChem CID 54492746) has the molecular formula C18H15Cl4NO2 and a molecular weight of 419.14 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
PubChem CID54492746
Molecular FormulaC18H15Cl4NO2
Molecular Weight419.14 g/mol
Exact Mass416.99
IUPAC Name3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide
SMILESCN(C[C@@H](CC=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H15Cl4NO2/c1-23(18(25)13-6-14(19)9-15(20)7-13)10-12(4-5-24)11-2-3-16(21)17(22)8-11/h2-3,5-9,12H,4,10H2,1H3/t12-/m1/s1
InChIKeyXWXGQWDCEWUQFH-GFCCVEGCSA-N
XLogP5.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.14
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide 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

N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N,3-dimethylbenzamide
CID 54275892
3,5-dichloro-N-[(2Z)-3-(3,4-dichlorophenyl)-2-methoxyimino-5-oxopentyl]-N-methylbenzamide
CID 59948072
tert-butyl N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylcarbamate
CID 22452656
N-[(2S)-2-(3,4-dichlorophenyl)pent-4-enyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 56976945
N-[2-(3,4-dichlorophenyl)-4-oxobutyl]-N-ethylbenzamide
CID 22137550
3-(3,4-dichlorophenyl)-N-methoxy-N-methyl-5-oxopentanamide
CID 57063992
N-[2-(3,4-dichlorophenyl)propyl]-N-methylbenzamide
CID 22405750
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
CID 18392640
3-(3,4-dichlorophenyl)-N-(methoxymethyl)-5-oxopentanamide
CID 57022891
N-[2-(3,4-dichlorophenyl)but-3-enyl]-N-methylbenzamide
CID 19066418
N-[2-(4-chlorophenyl)-4-oxobutyl]-N-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxamide
CID 22452671
N-[2-(3,4-dichlorophenyl)butyl]-N-methylpyridine-2-carboxamide
CID 91216734

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide (CID 54492746) is 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide is CN(C[C@@H](CC=O)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide?
The InChIKey is XWXGQWDCEWUQFH-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H15Cl4NO2/c1-23(18(25)13-6-14(19)9-15(20)7-13)10-12(4-5-24)11-2-3-16(21)17(22)8-11/h2-3,5-9,12H,4,10H2,1H3/t12-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide?
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide has a molecular weight of 419.14 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-oxobutyl]-N-methylbenzamide is sourced from PubChem (CID 54492746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).