ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate

C40H40Cl6N2O6 — CID 159943962

IUPACethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/2C20H20Cl3NO3/c1-3-27-20(26)18(11-13-4-7-15(21)8-5-13)24(2)19(25)12-14-6-9-16(22)17(23)10-14;1-3-27-20(26)18(10-13-4-7-15(21)8-5-13)24(2)19(25)11-14-6-9-16(22)12-17(14)23/h4-10,18H,3,11-12H2,1-2H3;4-9,12,18H,3,10-11H2,1-2H3
InChIKeyOBGBZUVSCGHWGK-UHFFFAOYSA-N
MW857.49 g/mol
LogP9.64
Rot. Bonds14

About ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate

ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate (PubChem CID 159943962) has the molecular formula C40H40Cl6N2O6 and a molecular weight of 857.49 g/mol. Its IUPAC name is ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate
PubChem CID159943962
Molecular FormulaC40H40Cl6N2O6
Molecular Weight857.49 g/mol
Exact Mass854.10
IUPAC Nameethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/2C20H20Cl3NO3/c1-3-27-20(26)18(11-13-4-7-15(21)8-5-13)24(2)19(25)12-14-6-9-16(22)17(23)10-14;1-3-27-20(26)18(10-13-4-7-15(21)8-5-13)24(2)19(25)11-14-6-9-16(22)12-17(14)23/h4-10,18H,3,11-12H2,1-2H3;4-9,12,18H,3,10-11H2,1-2H3
InChIKeyOBGBZUVSCGHWGK-UHFFFAOYSA-N
XLogP9.64
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.49
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate (CID 159943962) is ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)c(Cl)c1.CCOC(=O)C(Cc1ccc(Cl)cc1)N(C)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate?
The InChIKey is OBGBZUVSCGHWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H20Cl3NO3/c1-3-27-20(26)18(11-13-4-7-15(21)8-5-13)24(2)19(25)12-14-6-9-16(22)17(23)10-14;1-3-27-20(26)18(10-13-4-7-15(21)8-5-13)24(2)19(25)11-14-6-9-16(22)12-17(14)23/h4-10,18H,3,11-12H2,1-2H3;4-9,12,18H,3,10-11H2,1-2H3.
What are the key properties of ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate?
ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate has a molecular weight of 857.49 g/mol, XLogP of 9.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-chlorophenyl)-2-[[2-(2,4-dichlorophenyl)acetyl]-methylamino]propanoate;ethyl 3-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]propanoate is sourced from PubChem (CID 159943962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).