bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate

C24H17Cl4N3O6 — CID 11692780

IUPACbis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
SMILESNc1cc(C(=O)OCC(=O)c2cc(Cl)c(N)c(Cl)c2)ccc1C(=O)OCC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C24H17Cl4N3O6/c25-14-3-11(4-15(26)21(14)30)19(32)8-36-23(34)10-1-2-13(18(29)7-10)24(35)37-9-20(33)12-5-16(27)22(31)17(28)6-12/h1-7H,8-9,29-31H2
InChIKeyKINXYJNQRNUGJW-UHFFFAOYSA-N
MW585.23 g/mol
LogP5.13
Rot. Bonds8

About bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate

bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate (PubChem CID 11692780) has the molecular formula C24H17Cl4N3O6 and a molecular weight of 585.23 g/mol. Its IUPAC name is bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
PubChem CID11692780
Molecular FormulaC24H17Cl4N3O6
Molecular Weight585.23 g/mol
Exact Mass582.99
IUPAC Namebis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
SMILESNc1cc(C(=O)OCC(=O)c2cc(Cl)c(N)c(Cl)c2)ccc1C(=O)OCC(=O)c1cc(Cl)c(N)c(Cl)c1
InChIInChI=1S/C24H17Cl4N3O6/c25-14-3-11(4-15(26)21(14)30)19(32)8-36-23(34)10-1-2-13(18(29)7-10)24(35)37-9-20(33)12-5-16(27)22(31)17(28)6-12/h1-7H,8-9,29-31H2
InChIKeyKINXYJNQRNUGJW-UHFFFAOYSA-N
XLogP5.13
TPSA164.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.23
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dichlorophenyl)-2-oxoethyl] 2-aminobenzoate
CID 15702453
bis[2-(2-bromophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate
CID 11613938
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(3,4-dichlorophenyl)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2336407
(2-amino-2-oxoethyl) 2-amino-4-chlorobenzoate
CID 2389727
[2-(4-acetamidophenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7754563
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
[2-(2,4-dimethylphenyl)-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 7864776
[2-(4-chlorophenyl)-2-oxoethyl] 2-chlorobenzoate
CID 587174
[2-(3-bromophenyl)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7873534
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951

Frequently Asked Questions

What is the IUPAC name of bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The IUPAC name of bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate (CID 11692780) is bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate.
What is the SMILES notation for bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The canonical SMILES for bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate is Nc1cc(C(=O)OCC(=O)c2cc(Cl)c(N)c(Cl)c2)ccc1C(=O)OCC(=O)c1cc(Cl)c(N)c(Cl)c1.
What is the InChIKey of bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
The InChIKey is KINXYJNQRNUGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl4N3O6/c25-14-3-11(4-15(26)21(14)30)19(32)8-36-23(34)10-1-2-13(18(29)7-10)24(35)37-9-20(33)12-5-16(27)22(31)17(28)6-12/h1-7H,8-9,29-31H2.
What are the key properties of bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate?
bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate has a molecular weight of 585.23 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(4-amino-3,5-dichlorophenyl)-2-oxoethyl] 2-aminobenzene-1,4-dicarboxylate is sourced from PubChem (CID 11692780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).