[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

C19H17Cl2NO4 — CID 18285817

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H17Cl2NO4/c1-12-2-4-13(5-3-12)17(23)8-9-19(25)26-11-18(24)22-14-6-7-15(20)16(21)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyZMXQCABPCLZBMC-UHFFFAOYSA-N
MW394.25 g/mol
LogP4.45
Rot. Bonds7

About [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (PubChem CID 18285817) has the molecular formula C19H17Cl2NO4 and a molecular weight of 394.25 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
PubChem CID18285817
Molecular FormulaC19H17Cl2NO4
Molecular Weight394.25 g/mol
Exact Mass393.05
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate
SMILESCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H17Cl2NO4/c1-12-2-4-13(5-3-12)17(23)8-9-19(25)26-11-18(24)22-14-6-7-15(20)16(21)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24)
InChIKeyZMXQCABPCLZBMC-UHFFFAOYSA-N
XLogP4.45
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.25
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750926
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564449
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7967515
N-(3-chloro-4-fluorophenyl)-4-(4-methylphenyl)-4-oxobutanamide
CID 20969055
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829227
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 4-(4-methylsulfanylphenyl)-4-oxobutanoate
CID 7829271
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(3,4-dichloroanilino)-4-oxobutanoate
CID 17261812
N-(3,4-dichlorophenyl)-4-(3,4-dimethylphenyl)-4-oxobutanamide
CID 108796648
[2-(3,4-dimethylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7227164
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(4-chlorophenyl)-4-oxobutanoate
CID 7750963
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 7764238
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 35564457

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate (CID 18285817) is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is Cc1ccc(C(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
The InChIKey is ZMXQCABPCLZBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO4/c1-12-2-4-13(5-3-12)17(23)8-9-19(25)26-11-18(24)22-14-6-7-15(20)16(21)10-14/h2-7,10H,8-9,11H2,1H3,(H,22,24).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate has a molecular weight of 394.25 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-(4-methylphenyl)-4-oxobutanoate is sourced from PubChem (CID 18285817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).