[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

C18H18BrNO4 — CID 7871124

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-23-16-8-3-2-5-13(16)9-10-18(22)24-12-17(21)20-15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyPPYKNTIHMBRDDX-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.57
Rot. Bonds7

About [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate

[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (PubChem CID 7871124) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
PubChem CID7871124
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CCC(=O)OCC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C18H18BrNO4/c1-23-16-8-3-2-5-13(16)9-10-18(22)24-12-17(21)20-15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyPPYKNTIHMBRDDX-UHFFFAOYSA-N
XLogP3.57
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 8955982
N-(3-bromophenyl)-3-[2-(2-methoxyphenyl)ethylamino]propanamide
CID 109025458
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871018
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871120
[2-(3-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7523992
N'-(3-bromophenyl)-N-[(2-methoxyphenyl)methyl]propanediamide
CID 108946963
[2-(2-chloroanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871123
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731140
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871146
methyl 2-[[2-[3-(2-methoxyphenyl)propanoyloxy]acetyl]amino]benzoate
CID 7871156
ethyl 3-[3-(2-methoxyphenyl)propanoylamino]benzoate
CID 9228232

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate (CID 7871124) is [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is COc1ccccc1CCC(=O)OCC(=O)Nc1cccc(Br)c1.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
The InChIKey is PPYKNTIHMBRDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-23-16-8-3-2-5-13(16)9-10-18(22)24-12-17(21)20-15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate?
[2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate has a molecular weight of 392.25 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 7871124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).