5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione

C82H38F6O15 — CID 159595041

IUPAC5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione
SMILESCc1cccc(C#Cc2ccc3c(c2)C(=O)OC3=O)c1.O=C1OC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21.O=C1OC(=O)c2cc(C#Cc3cccc(F)c3)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3C(F)(F)F)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C17H7F3O3.C17H10O3.3C16H7FO3/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(22)23-15(12)21;1-11-3-2-4-12(9-11)5-6-13-7-8-14-15(10-13)17(19)20-16(14)18;17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(19)20-15(13)18;17-12-3-1-2-10(8-12)4-5-11-6-7-13-14(9-11)16(19)20-15(13)18;17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(19)20-15(12)18/h1-4,6,8-9H;2-4,7-10H,1H3;3-9H;1-3,6-9H;1-4,6,8-9H
InChIKeyMKSONKGDLMOKSN-UHFFFAOYSA-N
MW1377.18 g/mol
LogP13.73
Rot. Bonds

About 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione

5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione (PubChem CID 159595041) has the molecular formula C82H38F6O15 and a molecular weight of 1377.18 g/mol. Its IUPAC name is 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione
PubChem CID159595041
Molecular FormulaC82H38F6O15
Molecular Weight1377.18 g/mol
Exact Mass1376.21
IUPAC Name5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione
SMILESCc1cccc(C#Cc2ccc3c(c2)C(=O)OC3=O)c1.O=C1OC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21.O=C1OC(=O)c2cc(C#Cc3cccc(F)c3)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3C(F)(F)F)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3F)ccc21
InChIInChI=1S/C17H7F3O3.C17H10O3.3C16H7FO3/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(22)23-15(12)21;1-11-3-2-4-12(9-11)5-6-13-7-8-14-15(10-13)17(19)20-16(14)18;17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(19)20-15(13)18;17-12-3-1-2-10(8-12)4-5-11-6-7-13-14(9-11)16(19)20-15(13)18;17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(19)20-15(12)18/h1-4,6,8-9H;2-4,7-10H,1H3;3-9H;1-3,6-9H;1-4,6,8-9H
InChIKeyMKSONKGDLMOKSN-UHFFFAOYSA-N
XLogP13.73
TPSA216.85 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001377.18
LogP ≤ 513.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

Bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
CID 139043962
Bis[(2,4,6-trifluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate
CID 139125508
Diethyl 4-[4,5-bis(ethoxycarbonyl)-2-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]-5-[4-(3,4,5-trifluorophenyl)phenyl]benzene-1,2-dicarboxylate
CID 139195707
Bis[(2,3,4,5-tetrafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
CID 168327471
Bis[(2,3,5,6-tetrafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
CID 168327472
Bis[(2,3,4,6-tetrafluorophenyl)methyl] 2,5-bis(2-phenylethynyl)benzene-1,4-dicarboxylate
CID 168327479
Bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]benzene-1,4-dicarboxylate
CID 168333393
Bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-[4-(trifluoromethyl)phenyl]ethynyl]benzene-1,4-dicarboxylate
CID 168333395
(2,3,4,5,6-Pentafluorophenyl)methyl 2-[2-[4-[2,6-dimethyl-4-[2-[2-[(2,3,4,5,6-pentafluorophenyl)methoxycarbonyl]phenyl]ethynyl]phenyl]-3,5-dimethylphenyl]ethynyl]benzoate
CID 168340072
Bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-propoxycarbonylphenyl)ethynyl]benzene-1,4-dicarboxylate
CID 168340191
5-[2-(1,3-Dioxoinden-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxoinden-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
CID 54220156
8-(1,3-Dioxobenzo[f][2]benzofuran-4-yl)-6-(trifluoromethyl)benzo[f][2]benzofuran-1,3-dione
CID 89625091

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione (CID 159595041) is 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione is Cc1cccc(C#Cc2ccc3c(c2)C(=O)OC3=O)c1.O=C1OC(=O)c2cc(C#Cc3ccc(F)cc3)ccc21.O=C1OC(=O)c2cc(C#Cc3cccc(F)c3)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3C(F)(F)F)ccc21.O=C1OC(=O)c2cc(C#Cc3ccccc3F)ccc21.
What is the InChIKey of 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione?
The InChIKey is MKSONKGDLMOKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H7F3O3.C17H10O3.3C16H7FO3/c18-17(19,20)14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(22)23-15(12)21;1-11-3-2-4-12(9-11)5-6-13-7-8-14-15(10-13)17(19)20-16(14)18;17-12-6-3-10(4-7-12)1-2-11-5-8-13-14(9-11)16(19)20-15(13)18;17-12-3-1-2-10(8-12)4-5-11-6-7-13-14(9-11)16(19)20-15(13)18;17-14-4-2-1-3-11(14)7-5-10-6-8-12-13(9-10)16(19)20-15(12)18/h1-4,6,8-9H;2-4,7-10H,1H3;3-9H;1-3,6-9H;1-4,6,8-9H.
What are the key properties of 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione?
5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione has a molecular weight of 1377.18 g/mol, XLogP of 13.73, 0 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(4-fluorophenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-(3-methylphenyl)ethynyl]-2-benzofuran-1,3-dione;5-[2-[2-(trifluoromethyl)phenyl]ethynyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 159595041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).