dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate

C19H17Cl2NO5 — CID 100601243

IUPACdimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2NO5/c1-26-18(24)11-6-7-13(19(25)27-2)16(10-11)22-17(23)9-8-12-14(20)4-3-5-15(12)21/h3-7,10H,8-9H2,1-2H3,(H,22,23)
InChIKeyNEZXQXULNTZPMX-UHFFFAOYSA-N
MW410.25 g/mol
LogP4.14
Rot. Bonds6

About dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate

dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate (PubChem CID 100601243) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
PubChem CID100601243
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Namedimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2c(Cl)cccc2Cl)c1
InChIInChI=1S/C19H17Cl2NO5/c1-26-18(24)11-6-7-13(19(25)27-2)16(10-11)22-17(23)9-8-12-14(20)4-3-5-15(12)21/h3-7,10H,8-9H2,1-2H3,(H,22,23)
InChIKeyNEZXQXULNTZPMX-UHFFFAOYSA-N
XLogP4.14
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate 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

dimethyl 2-(hexanoylamino)benzene-1,4-dicarboxylate
CID 4686078
dimethyl 2-(decanoylamino)benzene-1,4-dicarboxylate
CID 4183842
dimethyl 2-[[2-(2,4-dichlorophenyl)acetyl]amino]benzene-1,4-dicarboxylate
CID 22388140
dimethyl 2-[[2-(3-chlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 1184734
dimethyl 2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoylamino]benzene-1,4-dicarboxylate
CID 100743483
dimethyl 2-(4-phenoxybutanoylamino)benzene-1,4-dicarboxylate
CID 2287584
dimethyl 2-[[2-(2,5-dimethylpyrrol-1-yl)acetyl]amino]benzene-1,4-dicarboxylate
CID 110688899
dimethyl 2-[(2-naphthalen-1-ylacetyl)amino]benzene-1,4-dicarboxylate
CID 7314091
dimethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]benzene-1,4-dicarboxylate
CID 4804810
dimethyl 2-(naphthalen-1-ylcarbamoylamino)benzene-1,4-dicarboxylate
CID 108884661
dimethyl 2-(3-cyclohexylpropanoylamino)benzene-1,4-dicarboxylate
CID 843119
dimethyl 2-[(2,5-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
CID 1279607

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate (CID 100601243) is dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CCc2c(Cl)cccc2Cl)c1.
What is the InChIKey of dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate?
The InChIKey is NEZXQXULNTZPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-26-18(24)11-6-7-13(19(25)27-2)16(10-11)22-17(23)9-8-12-14(20)4-3-5-15(12)21/h3-7,10H,8-9H2,1-2H3,(H,22,23).
What are the key properties of dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate?
dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate has a molecular weight of 410.25 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(2,6-dichlorophenyl)propanoylamino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 100601243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).