2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate

C19H17FO4 — CID 164674192

IUPAC2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C(=O)c2ccccc2)c2ccccc2O[C@H]1F
InChIInChI=1S/C19H17FO4/c1-13(21)23-12-11-19(17(22)14-7-3-2-4-8-14)15-9-5-6-10-16(15)24-18(19)20/h2-10,18H,11-12H2,1H3/t18-,19+/m1/s1
InChIKeyUNZFEXFTPDWYTC-MOPGFXCFSA-N
MW328.34 g/mol
LogP3.45
Rot. Bonds5

About 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate

2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate (PubChem CID 164674192) has the molecular formula C19H17FO4 and a molecular weight of 328.34 g/mol. Its IUPAC name is 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate.

Molecular Properties

Compound Name2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate
PubChem CID164674192
Molecular FormulaC19H17FO4
Molecular Weight328.34 g/mol
Exact Mass328.11
IUPAC Name2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate
SMILESCC(=O)OCC[C@@]1(C(=O)c2ccccc2)c2ccccc2O[C@H]1F
InChIInChI=1S/C19H17FO4/c1-13(21)23-12-11-19(17(22)14-7-3-2-4-8-14)15-9-5-6-10-16(15)24-18(19)20/h2-10,18H,11-12H2,1H3/t18-,19+/m1/s1
InChIKeyUNZFEXFTPDWYTC-MOPGFXCFSA-N
XLogP3.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Butanoic acid, 1,1'-((3-oxo-1(3H)-isobenzofuranylidene)di-4,1-phenylene) ester
CID 98158
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
Acetoxytetramethylbutylphenyl tetramethylbutylbenzofuranone
CID 154218
6-[[4-(trifluoromethyl)phenyl]methoxy]-3H-2-benzofuran-1-one
CID 71559779
5-((4-fluorobenzyl)oxy)benzofuran-3(2H)-one
CID 664461
3-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 666704
2-Tert-butylphenyl benzoate
CID 734595
(E)-3-{7-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10225147
6-(Phenylmethoxy)-1(3H)-isobenzofuranone
CID 10705194
(7-tert-Butyl-3,3-dimethyl-2,3-dihydro-benzofuran-5-yl)-phenyl-methanone
CID 10852345
4-[(E)-2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid
CID 13833727
6-(3-phenylpropoxy)-3H-2-benzofuran-1-one
CID 20331466

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate?
The IUPAC name of 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate (CID 164674192) is 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate.
What is the SMILES notation for 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate?
The canonical SMILES for 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate is CC(=O)OCC[C@@]1(C(=O)c2ccccc2)c2ccccc2O[C@H]1F.
What is the InChIKey of 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate?
The InChIKey is UNZFEXFTPDWYTC-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H17FO4/c1-13(21)23-12-11-19(17(22)14-7-3-2-4-8-14)15-9-5-6-10-16(15)24-18(19)20/h2-10,18H,11-12H2,1H3/t18-,19+/m1/s1.
What are the key properties of 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate?
2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate has a molecular weight of 328.34 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-benzoyl-2-fluoro-2H-1-benzofuran-3-yl]ethyl acetate is sourced from PubChem (CID 164674192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).