[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate

C16H14BrNO4 — CID 7824538

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO4/c1-21-14-4-2-3-11(9-14)16(20)22-10-15(19)18-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeySOFVZGDXNIKIBH-UHFFFAOYSA-N
MW364.20 g/mol
LogP3.25
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate

[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate (PubChem CID 7824538) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
PubChem CID7824538
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrNO4/c1-21-14-4-2-3-11(9-14)16(20)22-10-15(19)18-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,18,19)
InChIKeySOFVZGDXNIKIBH-UHFFFAOYSA-N
XLogP3.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl] 3-methoxybenzoate
CID 126212933
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 3-methoxybenzoate
CID 17396359
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 3-methoxybenzoate
CID 24658441
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-(3-bromoanilino)-2-oxoethyl] 3,5-dimethoxybenzoate
CID 2516602
4-O-[2-(3-methoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7296644
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-methoxybenzoate
CID 18776815
[2-(4-bromoanilino)-2-oxoethyl] 2-(3-acetylphenoxy)acetate
CID 8526262
[2-[(3-bromophenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860539
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate (CID 7824538) is [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate is COc1cccc(C(=O)OCC(=O)Nc2ccc(Br)cc2)c1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate?
The InChIKey is SOFVZGDXNIKIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-14-4-2-3-11(9-14)16(20)22-10-15(19)18-13-7-5-12(17)6-8-13/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate?
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate has a molecular weight of 364.20 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate is sourced from PubChem (CID 7824538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).