1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate

C13H13Cl4NO3 — CID 4667244

IUPAC1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCl)CCl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl4NO3/c14-6-9(7-15)21-13(20)4-3-12(19)18-11-2-1-8(16)5-10(11)17/h1-2,5,9H,3-4,6-7H2,(H,18,19)
InChIKeyNYSQGERPCZEIOZ-UHFFFAOYSA-N
MW373.06 g/mol
LogP4.10
Rot. Bonds7

About 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate

1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate (PubChem CID 4667244) has the molecular formula C13H13Cl4NO3 and a molecular weight of 373.06 g/mol. Its IUPAC name is 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate.

Molecular Properties

Compound Name1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
PubChem CID4667244
Molecular FormulaC13H13Cl4NO3
Molecular Weight373.06 g/mol
Exact Mass370.96
IUPAC Name1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate
SMILESO=C(CCC(=O)OC(CCl)CCl)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl4NO3/c14-6-9(7-15)21-13(20)4-3-12(19)18-11-2-1-8(16)5-10(11)17/h1-2,5,9H,3-4,6-7H2,(H,18,19)
InChIKeyNYSQGERPCZEIOZ-UHFFFAOYSA-N
XLogP4.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.06
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate 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

methyl 4-(2,4-dichloroanilino)-4-oxobutanoate
CID 823383
5-chloro-N-(2,4-dichlorophenyl)pentanamide
CID 28727917
methyl N-[[4-(2,4-dichloroanilino)-4-oxobutanoyl]amino]carbamate
CID 4928103
N-(2,4-dichlorophenyl)-4-[2-(2,2-dimethylpropanoyl)hydrazinyl]-4-oxobutanamide
CID 4927502
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782622
N-(2,4-dichlorophenyl)pent-4-enamide
CID 121218276
N-(2,4-dichlorophenyl)propanamide
CID 923083
5-amino-N-(2,4-dichlorophenyl)-4-methylpentanamide
CID 82683232
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
2-cyano-N-(2,4-dichlorophenyl)acetamide
CID 693146
methyl 4-(2-amino-4-chloroanilino)-4-oxobutanoate
CID 175254190
2-(2,4-dichloroanilino)-N-(2,4-dichlorophenyl)acetamide
CID 54811499

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate?
The IUPAC name of 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate (CID 4667244) is 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate.
What is the SMILES notation for 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate?
The canonical SMILES for 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate is O=C(CCC(=O)OC(CCl)CCl)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate?
The InChIKey is NYSQGERPCZEIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl4NO3/c14-6-9(7-15)21-13(20)4-3-12(19)18-11-2-1-8(16)5-10(11)17/h1-2,5,9H,3-4,6-7H2,(H,18,19).
What are the key properties of 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate?
1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate has a molecular weight of 373.06 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloropropan-2-yl 4-(2,4-dichloroanilino)-4-oxobutanoate is sourced from PubChem (CID 4667244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).