[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate

C18H17Cl2NO6 — CID 2487542

IUPAC[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H17Cl2NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)21-16(22)9-27-18(23)12-6-10(19)4-5-13(12)20/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyVCYZJXQQWGFWFR-UHFFFAOYSA-N
MW414.24 g/mol
LogP3.81
Rot. Bonds7

About [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate

[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate (PubChem CID 2487542) has the molecular formula C18H17Cl2NO6 and a molecular weight of 414.24 g/mol. Its IUPAC name is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
PubChem CID2487542
Molecular FormulaC18H17Cl2NO6
Molecular Weight414.24 g/mol
Exact Mass413.04
IUPAC Name[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC
InChIInChI=1S/C18H17Cl2NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)21-16(22)9-27-18(23)12-6-10(19)4-5-13(12)20/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyVCYZJXQQWGFWFR-UHFFFAOYSA-N
XLogP3.81
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.24
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676127
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 46818571
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-(4-chlorophenoxy)acetate
CID 35943053
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1191671
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 2565957
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8649155

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate?
The IUPAC name of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate (CID 2487542) is [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate.
What is the SMILES notation for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate?
The canonical SMILES for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate is COc1cc(NC(=O)COC(=O)c2cc(Cl)ccc2Cl)cc(OC)c1OC.
What is the InChIKey of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate?
The InChIKey is VCYZJXQQWGFWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO6/c1-24-14-7-11(8-15(25-2)17(14)26-3)21-16(22)9-27-18(23)12-6-10(19)4-5-13(12)20/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate?
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate has a molecular weight of 414.24 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate is sourced from PubChem (CID 2487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).