methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate

C19H20BrNO5 — CID 1406242

IUPACmethyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C19H20BrNO5/c1-24-16-10-13(15(20)11-17(16)25-2)6-9-18(22)21-14-7-4-12(5-8-14)19(23)26-3/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,21,22)
InChIKeyNONJAYXTXYRHJU-UHFFFAOYSA-N
MW422.28 g/mol
LogP3.82
Rot. Bonds7

About methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate

methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate (PubChem CID 1406242) has the molecular formula C19H20BrNO5 and a molecular weight of 422.28 g/mol. Its IUPAC name is methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
PubChem CID1406242
Molecular FormulaC19H20BrNO5
Molecular Weight422.28 g/mol
Exact Mass421.05
IUPAC Namemethyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1
InChIInChI=1S/C19H20BrNO5/c1-24-16-10-13(15(20)11-17(16)25-2)6-9-18(22)21-14-7-4-12(5-8-14)19(23)26-3/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,21,22)
InChIKeyNONJAYXTXYRHJU-UHFFFAOYSA-N
XLogP3.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.28
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-methylpropyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate
CID 1406247
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methylphenyl)propanamide
CID 1406214
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methoxyphenyl)propanamide
CID 1406231
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-butylphenyl)propanamide
CID 2071397
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-nitrophenyl)propanamide
CID 19236734
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-piperidin-1-ylphenyl)propanamide
CID 1406329
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-methyl-3-nitrophenyl)propanamide
CID 1406314
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-chloro-3-nitrophenyl)propanamide
CID 1406313
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2-ethylphenyl)propanamide
CID 1406221
3-(2-bromo-4,5-dimethoxyphenyl)-N-(2,4-dimethoxyphenyl)propanamide
CID 1406234
3-(2-bromo-4,5-dimethoxyphenyl)-N-naphthalen-1-ylpropanamide
CID 1406311
3-(2-bromo-4,5-dimethoxyphenyl)-N-(4-bromo-2-fluorophenyl)propanamide
CID 53267572

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The IUPAC name of methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate (CID 1406242) is methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate.
What is the SMILES notation for methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The canonical SMILES for methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate is COC(=O)c1ccc(NC(=O)CCc2cc(OC)c(OC)cc2Br)cc1.
What is the InChIKey of methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
The InChIKey is NONJAYXTXYRHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO5/c1-24-16-10-13(15(20)11-17(16)25-2)6-9-18(22)21-14-7-4-12(5-8-14)19(23)26-3/h4-5,7-8,10-11H,6,9H2,1-3H3,(H,21,22).
What are the key properties of methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate?
methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate has a molecular weight of 422.28 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-bromo-4,5-dimethoxyphenyl)propanoylamino]benzoate is sourced from PubChem (CID 1406242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).