[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate

C18H16BrCl2NO6 — CID 1191671

IUPAC[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H16BrCl2NO6/c1-25-13-7-12(15(19)17(27-3)16(13)26-2)18(24)28-8-14(23)22-11-5-9(20)4-10(21)6-11/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyRDXJYQPPNAEUPP-UHFFFAOYSA-N
MW493.14 g/mol
LogP4.58
Rot. Bonds7

About [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate

[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate (PubChem CID 1191671) has the molecular formula C18H16BrCl2NO6 and a molecular weight of 493.14 g/mol. Its IUPAC name is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
PubChem CID1191671
Molecular FormulaC18H16BrCl2NO6
Molecular Weight493.14 g/mol
Exact Mass490.95
IUPAC Name[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)c(OC)c1OC
InChIInChI=1S/C18H16BrCl2NO6/c1-25-13-7-12(15(19)17(27-3)16(13)26-2)18(24)28-8-14(23)22-11-5-9(20)4-10(21)6-11/h4-7H,8H2,1-3H3,(H,22,23)
InChIKeyRDXJYQPPNAEUPP-UHFFFAOYSA-N
XLogP4.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.14
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate 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

[2-(3,5-dichloroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235662
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dichlorobenzoate
CID 2487542
[2-(cyclohexylamino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 1192183
[2-(3,5-dichloroanilino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 1191663
[2-(3,5-dimethylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566389
4-O-[2-(3,5-dichloroanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296675
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584334
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8610264
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 6-chloro-2-methylquinoline-3-carboxylate
CID 46676127
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] acetate
CID 1252029
[2-(4-methoxyanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 2522313
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate (CID 1191671) is [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cc(Cl)cc(Cl)c2)c(Br)c(OC)c1OC.
What is the InChIKey of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
The InChIKey is RDXJYQPPNAEUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO6/c1-25-13-7-12(15(19)17(27-3)16(13)26-2)18(24)28-8-14(23)22-11-5-9(20)4-10(21)6-11/h4-7H,8H2,1-3H3,(H,22,23).
What are the key properties of [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate?
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate has a molecular weight of 493.14 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dichloroanilino)-2-oxoethyl] 2-bromo-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 1191671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).