[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

C20H22BrNO6 — CID 42236291

IUPAC[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCOc1ccc(OCC)c(NC(=O)COC(=O)c2cc(OC)ccc2Br)c1
InChIInChI=1S/C20H22BrNO6/c1-4-26-14-7-9-18(27-5-2)17(11-14)22-19(23)12-28-20(24)15-10-13(25-3)6-8-16(15)21/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyMWKNZRZEZJZWBM-UHFFFAOYSA-N
MW452.30 g/mol
LogP4.05
Rot. Bonds9

About [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate

[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (PubChem CID 42236291) has the molecular formula C20H22BrNO6 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
PubChem CID42236291
Molecular FormulaC20H22BrNO6
Molecular Weight452.30 g/mol
Exact Mass451.06
IUPAC Name[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
SMILESCCOc1ccc(OCC)c(NC(=O)COC(=O)c2cc(OC)ccc2Br)c1
InChIInChI=1S/C20H22BrNO6/c1-4-26-14-7-9-18(27-5-2)17(11-14)22-19(23)12-28-20(24)15-10-13(25-3)6-8-16(15)21/h6-11H,4-5,12H2,1-3H3,(H,22,23)
InChIKeyMWKNZRZEZJZWBM-UHFFFAOYSA-N
XLogP4.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(2-methylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530890
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531023
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 2501283
N-(2,5-diethoxyphenyl)-2-methoxyacetamide
CID 34737899
[2-(2-acetylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530706
[2-oxo-2-(propylamino)ethyl] 2-bromo-5-methoxybenzoate
CID 2524308
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
3-amino-N-(2-ethoxy-5-methoxyphenyl)propanamide
CID 119318009
[2-(4-cyanoanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2531032
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530860

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate (CID 42236291) is [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is CCOc1ccc(OCC)c(NC(=O)COC(=O)c2cc(OC)ccc2Br)c1.
What is the InChIKey of [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
The InChIKey is MWKNZRZEZJZWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO6/c1-4-26-14-7-9-18(27-5-2)17(11-14)22-19(23)12-28-20(24)15-10-13(25-3)6-8-16(15)21/h6-11H,4-5,12H2,1-3H3,(H,22,23).
What are the key properties of [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate?
[2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate has a molecular weight of 452.30 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-diethoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 42236291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).