[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

C17H13BrFNO5 — CID 8987050

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H13BrFNO5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyBFBKLKWQGYYJRS-UHFFFAOYSA-N
MW410.20 g/mol
LogP3.17
Rot. Bonds5

About [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (PubChem CID 8987050) has the molecular formula C17H13BrFNO5 and a molecular weight of 410.20 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
PubChem CID8987050
Molecular FormulaC17H13BrFNO5
Molecular Weight410.20 g/mol
Exact Mass409.00
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)ccc2Br)cc1
InChIInChI=1S/C17H13BrFNO5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,21)
InChIKeyBFBKLKWQGYYJRS-UHFFFAOYSA-N
XLogP3.17
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.20
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8986974
[2-(4-methoxyanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2530910
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-5-fluorobenzoate
CID 8987106
3-O-[2-(4-fluoroanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860643
[2-(3-fluoroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524188
[2-(4-methoxyanilino)-2-oxoethyl] 2,5-difluorobenzoate
CID 46925007
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276
[2-(4-acetylanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2628003
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 8987262
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-bromobenzoate
CID 7663305
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate (CID 8987050) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate is COC(=O)c1ccc(NC(=O)COC(=O)c2cc(F)ccc2Br)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
The InChIKey is BFBKLKWQGYYJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO5/c1-24-16(22)10-2-5-12(6-3-10)20-15(21)9-25-17(23)13-8-11(19)4-7-14(13)18/h2-8H,9H2,1H3,(H,20,21).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-bromo-5-fluorobenzoate has a molecular weight of 410.20 g/mol, XLogP of 3.17, 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] 2-bromo-5-fluorobenzoate is sourced from PubChem (CID 8987050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).