[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

C17H14ClFO4 — CID 8620507

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H14ClFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyFGBFAWHCUJFIJR-JTQLQIEISA-N
MW336.75 g/mol
LogP3.92
Rot. Bonds5

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (PubChem CID 8620507) has the molecular formula C17H14ClFO4 and a molecular weight of 336.75 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
PubChem CID8620507
Molecular FormulaC17H14ClFO4
Molecular Weight336.75 g/mol
Exact Mass336.06
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H14ClFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1
InChIKeyFGBFAWHCUJFIJR-JTQLQIEISA-N
XLogP3.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.75
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18104179
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582295
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429908
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837494
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235628
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[(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-(4-chlorophenyl)-1-oxopropan-2-yl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976204

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate (CID 8620507) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate is COc1ccc(C(=O)[C@H](C)OC(=O)c2cc(Cl)ccc2F)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
The InChIKey is FGBFAWHCUJFIJR-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClFO4/c1-10(16(20)11-3-6-13(22-2)7-4-11)23-17(21)14-9-12(18)5-8-15(14)19/h3-10H,1-2H3/t10-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate has a molecular weight of 336.75 g/mol, XLogP of 3.92, 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] 5-chloro-2-fluorobenzoate is sourced from PubChem (CID 8620507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).