5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

C62H27F9O19 — CID 158028078

IUPAC5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(C(c3ccccc3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H11F3O6.C19H7F3O7.C19H9F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29;1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24/h1-11H;2-5H,1H3;2-7H,1H3
InChIKeyFGVORTHROGSHSW-UHFFFAOYSA-N
MW1246.86 g/mol
LogP10.66
Rot. Bonds5

About 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone

5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (PubChem CID 158028078) has the molecular formula C62H27F9O19 and a molecular weight of 1246.86 g/mol. Its IUPAC name is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.

Molecular Properties

Compound Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
PubChem CID158028078
Molecular FormulaC62H27F9O19
Molecular Weight1246.86 g/mol
Exact Mass1246.10
IUPAC Name5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
SMILESCC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(C(c3ccccc3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21
InChIInChI=1S/C24H11F3O6.C19H7F3O7.C19H9F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29;1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24/h1-11H;2-5H,1H3;2-7H,1H3
InChIKeyFGVORTHROGSHSW-UHFFFAOYSA-N
XLogP10.66
TPSA269.45 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds5
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.86
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone with MolForge

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Related Compounds

2,2-Bis(4-(3,4-dicarboxyphenoxy)phenyl)propane dianhydride
CID 94483
1,6,7,12-Tetra-t-butylphenoxyperylene-3,4,9,10-tetracarboxylic dianhydride, tech.
CID 12153961
1-O-[(1S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] 2-O-[(1R,6S)-5,5-dimethyl-15-oxo-11-propan-2-yl-14-oxatetracyclo[7.6.1.01,6.013,16]hexadeca-9,11,13(16)-trien-12-yl] benzene-1,2-dicarboxylate
CID 46886726
9-Phenyl-9-trifluoromethyl-2,3,6,7-xanthenetetracarboxylic
CID 22909908
2,2'-Bis(trifluoromethyl)biphenyl-4,4'-diyl bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)
CID 102225464
5,5'-(((Diphenylmethylene)bis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione)
CID 101104903
Siprobichroman dianhydride
CID 139202978
5,5'-(((Perfluoropropane-2,2-diyl)bis(4,1-phenylene))bis(oxy))bis(isobenzofuran-1,3-dione)
CID 12079250
11,11-Bis(trifluoromethyl)-1H-difuro[3,4-b:3',4'-i]xanthene-1,3,7,9(11H)-tetraone
CID 15180805
12-Phenyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone
CID 15180813
12,14-Diphenyl-12,14-bis(trifluoromethyl)-12H,14H-5,7-dioxapentacene-2,3,9,10-tetracarboxylic acid
CID 19778558
7,14-Diphenyl-7,14-bis(trifluoromethyl)chromeno[2,3-b]xanthene-2,3,9,10-tetracarboxylic acid
CID 19778562

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The IUPAC name of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone (CID 158028078) is 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone.
What is the SMILES notation for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The canonical SMILES for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CC1(C(F)(F)F)c2cc3c(cc2Oc2cc4c(cc21)C(=O)OC4=O)C(=O)OC3=O.O=C1OC(=O)c2cc(C(c3ccccc3)(c3ccc4c(c3)C(=O)OC4=O)C(F)(F)F)ccc21.
What is the InChIKey of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
The InChIKey is FGVORTHROGSHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11F3O6.C19H7F3O7.C19H9F3O6/c25-24(26,27)23(12-4-2-1-3-5-12,13-6-8-15-17(10-13)21(30)32-19(15)28)14-7-9-16-18(11-14)22(31)33-20(16)29;1-18(19(20,21)22)10-2-6-8(16(25)28-14(6)23)4-12(10)27-13-5-9-7(3-11(13)18)15(24)29-17(9)26;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24/h1-11H;2-5H,1H3;2-7H,1H3.
What are the key properties of 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone?
5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone has a molecular weight of 1246.86 g/mol, XLogP of 10.66, 5 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1,3-dioxo-2-benzofuran-5-yl)-2,2,2-trifluoro-1-phenylethyl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;12-methyl-12-(trifluoromethyl)-2,7,17-trioxapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),3(11),4,9,14,19-hexaene-6,8,16,18-tetrone is sourced from PubChem (CID 158028078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).