(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one

C17H12F2O3 — CID 164667332

IUPAC(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@H]2C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C17H12F2O3/c1-10-7-8-12-13(9-10)16(21)22-15(12)17(18,19)14(20)11-5-3-2-4-6-11/h2-9,15H,1H3/t15-/m1/s1
InChIKeyVKVYZIUQHGEZRY-OAHLLOKOSA-N
MW302.28 g/mol
LogP3.72
Rot. Bonds3

About (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one

(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one (PubChem CID 164667332) has the molecular formula C17H12F2O3 and a molecular weight of 302.28 g/mol. Its IUPAC name is (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one
PubChem CID164667332
Molecular FormulaC17H12F2O3
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one
SMILESCc1ccc2c(c1)C(=O)O[C@H]2C(F)(F)C(=O)c1ccccc1
InChIInChI=1S/C17H12F2O3/c1-10-7-8-12-13(9-10)16(21)22-15(12)17(18,19)14(20)11-5-3-2-4-6-11/h2-9,15H,1H3/t15-/m1/s1
InChIKeyVKVYZIUQHGEZRY-OAHLLOKOSA-N
XLogP3.72
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one with MolForge

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Related Compounds

(3R)-3-[1,1-difluoro-2-(3-methylphenyl)-2-oxoethyl]-3H-2-benzofuran-1-one
CID 164667467
6-methyl-3-(2-methyl-3-oxobutan-2-yl)-3H-2-benzofuran-1-one
CID 10728269
2-(9H-fluoren-9-yl)-2,2-difluoro-1-phenylethanone
CID 156695088
3-(trifluoromethyl)-3H-2-benzofuran-1-one
CID 12546977
3-ethyl-6-methyl-3H-2-benzofuran-1-one;yttrium
CID 160794702
(3S,4S)-3-ethyl-4,7-dimethyl-3,4-dihydroisochromen-1-one
CID 132563219
3-methylbenzoic acid
CID 7418
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
(3R)-3-hydroxy-5-methyl-3H-2-benzofuran-1-one
CID 92981910
2-methyl-1-phenyl-2-(2,4,6-trimethylphenyl)propan-1-one
CID 15629610
3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
(3R,4aR,10bR)-3-hydroxy-8-methyl-1,2,3,4,4a,10b-hexahydrobenzo[c]chromen-6-one
CID 167593010

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one (CID 164667332) is (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one is Cc1ccc2c(c1)C(=O)O[C@H]2C(F)(F)C(=O)c1ccccc1.
What is the InChIKey of (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one?
The InChIKey is VKVYZIUQHGEZRY-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H12F2O3/c1-10-7-8-12-13(9-10)16(21)22-15(12)17(18,19)14(20)11-5-3-2-4-6-11/h2-9,15H,1H3/t15-/m1/s1.
What are the key properties of (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one?
(3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one has a molecular weight of 302.28 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,1-difluoro-2-oxo-2-phenylethyl)-6-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 164667332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).