4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

C17H13Cl2NO5 — CID 7296675

IUPAC4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2NO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3,(H,20,21)
InChIKeyCBRNISZBQFOLSK-UHFFFAOYSA-N
MW382.20 g/mol
LogP3.58
Rot. Bonds5

About 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 7296675) has the molecular formula C17H13Cl2NO5 and a molecular weight of 382.20 g/mol. Its IUPAC name is 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID7296675
Molecular FormulaC17H13Cl2NO5
Molecular Weight382.20 g/mol
Exact Mass381.02
IUPAC Name4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C17H13Cl2NO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3,(H,20,21)
InChIKeyCBRNISZBQFOLSK-UHFFFAOYSA-N
XLogP3.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 2115425
[2-(3,5-dichloroanilino)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 7706306
[2-(3,5-dichloroanilino)-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7261040
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
dimethyl 5-[[2-(4-sulfamoylbenzoyl)oxyacetyl]amino]benzene-1,3-dicarboxylate
CID 55312802
[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
4-O-[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 41089233
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133669
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724337

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 7296675) is 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is CBRNISZBQFOLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2NO5/c1-24-16(22)10-2-4-11(5-3-10)17(23)25-9-15(21)20-14-7-12(18)6-13(19)8-14/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 382.20 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 7296675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).