[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate

C13H13Cl2NO3 — CID 2567111

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyZIZACWIFCDYSLT-UHFFFAOYSA-N
MW302.16 g/mol
LogP3.44
Rot. Bonds4

About [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2567111) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2567111
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H13Cl2NO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3,(H,16,17)
InChIKeyZIZACWIFCDYSLT-UHFFFAOYSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567101
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 8759935
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
2-(4-acetamidophenoxy)-N-(3,4-dichlorophenyl)acetamide
CID 1296256
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 5131929
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[2-(3,5-dichloroanilino)-2-oxoethyl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 1191670
methyl (Z)-3-(3,4-dichloroanilino)but-2-enoate
CID 139239204
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567217
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]amino]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759291

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2567111) is [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is ZIZACWIFCDYSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-8(2)5-13(18)19-7-12(17)16-9-3-4-10(14)11(15)6-9/h3-6H,7H2,1-2H3,(H,16,17).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 302.16 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2567111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).