[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate

C18H15BrFNO4 — CID 8837578

IUPAC[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C18H15BrFNO4/c1-11(22)21-9-12-2-4-13(5-3-12)17(23)10-25-18(24)15-7-6-14(20)8-16(15)19/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyUUKWVWPPIZHUOE-UHFFFAOYSA-N
MW408.22 g/mol
LogP3.26
Rot. Bonds6

About [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate

[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate (PubChem CID 8837578) has the molecular formula C18H15BrFNO4 and a molecular weight of 408.22 g/mol. Its IUPAC name is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
PubChem CID8837578
Molecular FormulaC18H15BrFNO4
Molecular Weight408.22 g/mol
Exact Mass407.02
IUPAC Name[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
SMILESCC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C18H15BrFNO4/c1-11(22)21-9-12-2-4-13(5-3-12)17(23)10-25-18(24)15-7-6-14(20)8-16(15)19/h2-8H,9-10H2,1H3,(H,21,22)
InChIKeyUUKWVWPPIZHUOE-UHFFFAOYSA-N
XLogP3.26
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.22
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837297
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826151
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
[2-[4-(3-acetamidopropyl)phenyl]-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 30996024
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837292
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromo-4-fluorobenzoate
CID 8837373
[2-(methylcarbamoylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 40704389
[2-(2-methoxyethylamino)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837378
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 8837451
[2-(2-methoxyphenyl)-2-oxoethyl] 4-(acetamidomethyl)benzoate
CID 18195526
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] 2-bromo-4-fluorobenzoate
CID 46826214

Frequently Asked Questions

What is the IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate (CID 8837578) is [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate is CC(=O)NCc1ccc(C(=O)COC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
The InChIKey is UUKWVWPPIZHUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFNO4/c1-11(22)21-9-12-2-4-13(5-3-12)17(23)10-25-18(24)15-7-6-14(20)8-16(15)19/h2-8H,9-10H2,1H3,(H,21,22).
What are the key properties of [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate?
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate has a molecular weight of 408.22 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).