[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate

C17H14BrNO5 — CID 7663305

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H14BrNO5/c1-23-16(21)11-5-7-14(8-6-11)19-15(20)10-24-17(22)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyWHVBHQAMCJUXSX-UHFFFAOYSA-N
MW392.21 g/mol
LogP3.03
Rot. Bonds5

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate (PubChem CID 7663305) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
PubChem CID7663305
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C17H14BrNO5/c1-23-16(21)11-5-7-14(8-6-11)19-15(20)10-24-17(22)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,20)
InChIKeyWHVBHQAMCJUXSX-UHFFFAOYSA-N
XLogP3.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
3-O-[2-(4-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860632
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(3-bromoanilino)-2-oxoethyl] 4-(diethylamino)benzoate
CID 7666010
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 3-bromobenzoate
CID 2495357
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 3-bromobenzoate
CID 9017331
[2-(4-acetamidoanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582447
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
methyl 3-[[3-(4-bromoanilino)-3-oxopropanoyl]amino]benzoate
CID 108955494
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
3-O-[2-(3,4-dimethylanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860616
[2-(3-bromoanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628239

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate (CID 7663305) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate is COC(=O)c1ccc(NC(=O)COC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate?
The InChIKey is WHVBHQAMCJUXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-23-16(21)11-5-7-14(8-6-11)19-15(20)10-24-17(22)12-3-2-4-13(18)9-12/h2-9H,10H2,1H3,(H,19,20).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate has a molecular weight of 392.21 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate is sourced from PubChem (CID 7663305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).