methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate

C18H17FO4 — CID 154714988

IUPACmethyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](F)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17FO4/c1-22-18(21)15-9-5-8-14(10-15)16(19)11-17(20)23-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyZVKQDMSEANGFRE-INIZCTEOSA-N
MW316.33 g/mol
LogP3.62
Rot. Bonds6

About methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate

methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate (PubChem CID 154714988) has the molecular formula C18H17FO4 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate
PubChem CID154714988
Molecular FormulaC18H17FO4
Molecular Weight316.33 g/mol
Exact Mass316.11
IUPAC Namemethyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate
SMILESCOC(=O)c1cccc([C@@H](F)CC(=O)OCc2ccccc2)c1
InChIInChI=1S/C18H17FO4/c1-22-18(21)15-9-5-8-14(10-15)16(19)11-17(20)23-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1
InChIKeyZVKQDMSEANGFRE-INIZCTEOSA-N
XLogP3.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate?
The IUPAC name of methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate (CID 154714988) is methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate.
What is the SMILES notation for methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate?
The canonical SMILES for methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate is COC(=O)c1cccc([C@@H](F)CC(=O)OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate?
The InChIKey is ZVKQDMSEANGFRE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17FO4/c1-22-18(21)15-9-5-8-14(10-15)16(19)11-17(20)23-12-13-6-3-2-4-7-13/h2-10,16H,11-12H2,1H3/t16-/m0/s1.
What are the key properties of methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate?
methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate has a molecular weight of 316.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S)-1-fluoro-3-oxo-3-phenylmethoxypropyl]benzoate is sourced from PubChem (CID 154714988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).