3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one

C21H16F2O2 — CID 164677117

IUPAC3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one
SMILESCc1ccc(C2(CC(F)F)OC(=O)c3cc4ccccc4cc32)cc1
InChIInChI=1S/C21H16F2O2/c1-13-6-8-16(9-7-13)21(12-19(22)23)18-11-15-5-3-2-4-14(15)10-17(18)20(24)25-21/h2-11,19H,12H2,1H3
InChIKeyJMXCJTYLVZEMHD-UHFFFAOYSA-N
MW338.35 g/mol
LogP5.22
Rot. Bonds3

About 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one

3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one (PubChem CID 164677117) has the molecular formula C21H16F2O2 and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one
PubChem CID164677117
Molecular FormulaC21H16F2O2
Molecular Weight338.35 g/mol
Exact Mass338.11
IUPAC Name3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one
SMILESCc1ccc(C2(CC(F)F)OC(=O)c3cc4ccccc4cc32)cc1
InChIInChI=1S/C21H16F2O2/c1-13-6-8-16(9-7-13)21(12-19(22)23)18-11-15-5-3-2-4-14(15)10-17(18)20(24)25-21/h2-11,19H,12H2,1H3
InChIKeyJMXCJTYLVZEMHD-UHFFFAOYSA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.35
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Methyl 2-naphthoate
CID 137605
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
1,2-Naphthalenedicarboxylic anhydride
CID 21437
Ethyl 2-naphthoate
CID 76363
Methyl 2-(naphthalen-2-yl)benzoate
CID 44332186
Mls002608257
CID 237296
3-Methyl-3-(1-naphthyl)-2-benzofuran-1(3H)-one
CID 263305
4-Phenylnaphtho[2,3-c]furan-1(3H)-one
CID 14376458
3-Methyl-3-phenylphthalide
CID 239990
Naphthalene-1-carbonyl naphthalene-1-carboxylate
CID 350399
Tetraphenylphthalic anhydride
CID 78478
Methyl 9-anthracenecarboxylate
CID 98905

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one?
The IUPAC name of 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one (CID 164677117) is 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one is Cc1ccc(C2(CC(F)F)OC(=O)c3cc4ccccc4cc32)cc1.
What is the InChIKey of 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one?
The InChIKey is JMXCJTYLVZEMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2O2/c1-13-6-8-16(9-7-13)21(12-19(22)23)18-11-15-5-3-2-4-14(15)10-17(18)20(24)25-21/h2-11,19H,12H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one?
3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one has a molecular weight of 338.35 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one is sourced from PubChem (CID 164677117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).