(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate

C16H13FO4 — CID 102577967

IUPAC(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C16H13FO4/c1-11(18)20-15(12-7-3-2-4-8-12)16(19)21-14-10-6-5-9-13(14)17/h2-10,15H,1H3/t15-/m0/s1
InChIKeyQQWMZNKFJSSMCQ-HNNXBMFYSA-N
MW288.27 g/mol
LogP3.04
Rot. Bonds4

About (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate

(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate (PubChem CID 102577967) has the molecular formula C16H13FO4 and a molecular weight of 288.27 g/mol. Its IUPAC name is (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate.

Molecular Properties

Compound Name(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
PubChem CID102577967
Molecular FormulaC16H13FO4
Molecular Weight288.27 g/mol
Exact Mass288.08
IUPAC Name(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate
SMILESCC(=O)O[C@H](C(=O)Oc1ccccc1F)c1ccccc1
InChIInChI=1S/C16H13FO4/c1-11(18)20-15(12-7-3-2-4-8-12)16(19)21-14-10-6-5-9-13(14)17/h2-10,15H,1H3/t15-/m0/s1
InChIKeyQQWMZNKFJSSMCQ-HNNXBMFYSA-N
XLogP3.04
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
acetyl acetate;(2-fluorophenyl) acetate
CID 158232558
ethyl 2-(2-fluorophenoxy)-2-phenylacetate
CID 117059060
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025
2-(2-fluorophenoxy)-2-phenylacetohydrazide
CID 63576514
[4-(2-acetyloxy-2-phenylacetyl)phenyl] acetate
CID 11266944
(2-fluorophenyl) 2-oxopropanoate
CID 54044054
[2-(2-bromophenyl)-2-oxo-1-phenylethyl] acetate
CID 67347861
(2-fluorophenyl) 2-methylpentanoate
CID 78777060

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate?
The IUPAC name of (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate (CID 102577967) is (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate.
What is the SMILES notation for (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate?
The canonical SMILES for (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate is CC(=O)O[C@H](C(=O)Oc1ccccc1F)c1ccccc1.
What is the InChIKey of (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate?
The InChIKey is QQWMZNKFJSSMCQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13FO4/c1-11(18)20-15(12-7-3-2-4-8-12)16(19)21-14-10-6-5-9-13(14)17/h2-10,15H,1H3/t15-/m0/s1.
What are the key properties of (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate?
(2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate has a molecular weight of 288.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) (2S)-2-acetyloxy-2-phenylacetate is sourced from PubChem (CID 102577967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).