[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

C17H14BrFO4 — CID 7991804

IUPAC[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(18)7-4-11)23-17(21)12-5-8-15(22-2)14(19)9-12/h3-10H,1-2H3/t10-/m0/s1
InChIKeyCELJKGXSRWBNCV-JTQLQIEISA-N
MW381.20 g/mol
LogP4.03
Rot. Bonds5

About [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (PubChem CID 7991804) has the molecular formula C17H14BrFO4 and a molecular weight of 381.20 g/mol. Its IUPAC name is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
PubChem CID7991804
Molecular FormulaC17H14BrFO4
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1F
InChIInChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(18)7-4-11)23-17(21)12-5-8-15(22-2)14(19)9-12/h3-10H,1-2H3/t10-/m0/s1
InChIKeyCELJKGXSRWBNCV-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

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Related Compounds

[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 43030638
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561181
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
2-(4-bromo-2-fluorophenoxy)-1-(4-bromophenyl)propan-1-one
CID 60626928
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 8974686
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 17395004
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7523134
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 7991651

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate (CID 7991804) is [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@@H](C)C(=O)c2ccc(Br)cc2)cc1F.
What is the InChIKey of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
The InChIKey is CELJKGXSRWBNCV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14BrFO4/c1-10(16(20)11-3-6-13(18)7-4-11)23-17(21)12-5-8-15(22-2)14(19)9-12/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate?
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate 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-bromophenyl)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate is sourced from PubChem (CID 7991804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).