methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate

C17H14Cl2N2O4 — CID 108956377

IUPACmethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-2-5-12(6-3-10)20-15(22)9-16(23)21-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyWREFYPCVOOFCJG-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.75
Rot. Bonds5

About methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate (PubChem CID 108956377) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
PubChem CID108956377
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC Namemethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-2-5-12(6-3-10)20-15(22)9-16(23)21-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23)
InChIKeyWREFYPCVOOFCJG-UHFFFAOYSA-N
XLogP3.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-chlorophenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955063
methyl 4-[[2-(2,5-dichloroanilino)-2-oxoethyl]amino]benzoate
CID 9083030
methyl 3-[[3-(4-chloro-2-methylanilino)-3-oxopropanoyl]amino]benzoate
CID 108955199
N-(2,4-dichlorophenyl)-2-methoxyacetamide
CID 885676
N-(4-chloro-2-methylphenyl)-N'-(2,4-dichlorophenyl)propanediamide
CID 108955225
methyl 4-chloro-3-[(2,4-dichlorophenyl)carbamoylamino]benzoate
CID 108992420
methyl 4-[[2-(4-chloroanilino)-2-oxoethyl]amino]benzoate
CID 9083102
methyl 4-chloro-3-[[3-[4-(dimethylamino)anilino]-3-oxopropanoyl]amino]benzoate
CID 108956391
ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
[2-(2,4-dichloroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781295
N'-(2,4-dichlorophenyl)-N-(2-methoxyethyl)propanediamide
CID 108943222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate (CID 108956377) is methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC(=O)Nc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
The InChIKey is WREFYPCVOOFCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c1-25-17(24)10-2-5-12(6-3-10)20-15(22)9-16(23)21-14-7-4-11(18)8-13(14)19/h2-8H,9H2,1H3,(H,20,22)(H,21,23).
What are the key properties of methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate has a molecular weight of 381.22 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(2,4-dichloroanilino)-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108956377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).