[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C17H14BrFO4 — CID 8837494

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-8-5-12(19)9-15(14)18/h3-10H,1-2H3/t10-/m0/s1
InChIKeyOPXOOEAMVBYNCW-JTQLQIEISA-N
MW381.20 g/mol
LogP4.03
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8837494) has the molecular formula C17H14BrFO4 and a molecular weight of 381.20 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8837494
Molecular FormulaC17H14BrFO4
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)cc1
InChIInChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-8-5-12(19)9-15(14)18/h3-10H,1-2H3/t10-/m0/s1
InChIKeyOPXOOEAMVBYNCW-JTQLQIEISA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,3,4-trimethoxybenzoate
CID 7758501
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 7648607
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837440

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8837494) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2ccc(F)cc2Br)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is OPXOOEAMVBYNCW-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-8-5-12(19)9-15(14)18/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate has a molecular weight of 381.20 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8837494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).