[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

C17H13Cl4NO3 — CID 2349915

IUPAC[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCC1=C(C(=C(C=C1)Cl)NC(=O)COC(=O)CC2=C(C=CC=C2Cl)Cl)Cl
InChIInChI=1S/C17H13Cl4NO3/c1-9-5-6-13(20)17(16(9)21)22-14(23)8-25-15(24)7-10-11(18)3-2-4-12(10)19/h2-6H,7-8H2,1H3,(H,22,23)
InChIKeyWVECXYFEDRCWEO-UHFFFAOYSA-N
MW421.10 g/mol
LogP5.50
Rot. Bonds6

About [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate

[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (PubChem CID 2349915) has the molecular formula C17H13Cl4NO3 and a molecular weight of 421.10 g/mol. Its IUPAC name is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.

Molecular Properties

Compound Name[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
PubChem CID2349915
Molecular FormulaC17H13Cl4NO3
Molecular Weight421.10 g/mol
Exact Mass420.96
IUPAC Name[2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate
SMILESCC1=C(C(=C(C=C1)Cl)NC(=O)COC(=O)CC2=C(C=CC=C2Cl)Cl)Cl
InChIInChI=1S/C17H13Cl4NO3/c1-9-5-6-13(20)17(16(9)21)22-14(23)8-25-15(24)7-10-11(18)3-2-4-12(10)19/h2-6H,7-8H2,1H3,(H,22,23)
InChIKeyWVECXYFEDRCWEO-UHFFFAOYSA-N
XLogP5.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity469

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.10
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The IUPAC name of [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate (CID 2349915) is [2-(2,6-dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate.
What is the SMILES notation for [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The canonical SMILES for [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is CC1=C(C(=C(C=C1)Cl)NC(=O)COC(=O)CC2=C(C=CC=C2Cl)Cl)Cl.
What is the InChIKey of [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
The InChIKey is WVECXYFEDRCWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl4NO3/c1-9-5-6-13(20)17(16(9)21)22-14(23)8-25-15(24)7-10-11(18)3-2-4-12(10)19/h2-6H,7-8H2,1H3,(H,22,23).
What are the key properties of [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate?
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate has a molecular weight of 421.10 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(2,6-dichlorophenyl)acetate is sourced from PubChem (CID 2349915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).