5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione

C46H21F3O12 — CID 158816281

IUPAC5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione
SMILESCc1cc2c(cc1-c1cc3c(cc1C(F)(F)F)C(=O)OC3=O)C(=O)OC2=O.O=C1OC(=O)c2cc(-c3cc4c(cc3-c3ccccc3)C(=O)OC4=O)c(-c3ccccc3)cc21
InChIInChI=1S/C28H14O6.C18H7F3O6/c29-25-21-11-17(15-7-3-1-4-8-15)19(13-23(21)27(31)33-25)20-14-24-22(26(30)34-28(24)32)12-18(20)16-9-5-2-6-10-16;1-6-2-9-10(15(23)26-14(9)22)3-7(6)8-4-11-12(17(25)27-16(11)24)5-13(8)18(19,20)21/h1-14H;2-5H,1H3
InChIKeyIVHQYOQNMFWKPW-UHFFFAOYSA-N
MW822.66 g/mol
LogP8.61
Rot. Bonds4

About 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione

5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione (PubChem CID 158816281) has the molecular formula C46H21F3O12 and a molecular weight of 822.66 g/mol. Its IUPAC name is 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione
PubChem CID158816281
Molecular FormulaC46H21F3O12
Molecular Weight822.66 g/mol
Exact Mass822.10
IUPAC Name5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione
SMILESCc1cc2c(cc1-c1cc3c(cc1C(F)(F)F)C(=O)OC3=O)C(=O)OC2=O.O=C1OC(=O)c2cc(-c3cc4c(cc3-c3ccccc3)C(=O)OC4=O)c(-c3ccccc3)cc21
InChIInChI=1S/C28H14O6.C18H7F3O6/c29-25-21-11-17(15-7-3-1-4-8-15)19(13-23(21)27(31)33-25)20-14-24-22(26(30)34-28(24)32)12-18(20)16-9-5-2-6-10-16;1-6-2-9-10(15(23)26-14(9)22)3-7(6)8-4-11-12(17(25)27-16(11)24)5-13(8)18(19,20)21/h1-14H;2-5H,1H3
InChIKeyIVHQYOQNMFWKPW-UHFFFAOYSA-N
XLogP8.61
TPSA173.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.66
LogP ≤ 58.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

Tetraphenylphthalic anhydride
CID 78478
4,4'-(Hexafluoropropylidene)diphthalic anhydride
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[1,1':2',1''-Terphenyl]-3',4'-dicarboxylic acid, 5',6'-diphenyl-, dimethyl ester
CID 635619
Benzo(ghi)perylene-1,2-dicarboxylic anhydride
CID 4167056
3,3-Bis[4-(4-fluorobenzoyl)phenyl]phthalide
CID 85757669
Ethyl 4-[10-[2-(trifluoromethyl)phenyl]phenanthren-9-yl]benzoate
CID 135013316
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
3-(2,2-Difluoroethyl)-3-(4-methylphenyl)benzo[f][2]benzofuran-1-one
CID 164677117
Methyl 4-[2,4,6-tris(2,3-difluorophenyl)-3,5-bis(4-methoxycarbonylphenyl)phenyl]benzoate
CID 168306580
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
Bis[(2,3,4,5,6-pentafluorophenyl)methyl] 2,5-bis[2-(4-propoxycarbonylphenyl)ethynyl]benzene-1,4-dicarboxylate
CID 168340191

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione?
The IUPAC name of 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione (CID 158816281) is 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione?
The canonical SMILES for 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione is Cc1cc2c(cc1-c1cc3c(cc1C(F)(F)F)C(=O)OC3=O)C(=O)OC2=O.O=C1OC(=O)c2cc(-c3cc4c(cc3-c3ccccc3)C(=O)OC4=O)c(-c3ccccc3)cc21.
What is the InChIKey of 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione?
The InChIKey is IVHQYOQNMFWKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14O6.C18H7F3O6/c29-25-21-11-17(15-7-3-1-4-8-15)19(13-23(21)27(31)33-25)20-14-24-22(26(30)34-28(24)32)12-18(20)16-9-5-2-6-10-16;1-6-2-9-10(15(23)26-14(9)22)3-7(6)8-4-11-12(17(25)27-16(11)24)5-13(8)18(19,20)21/h1-14H;2-5H,1H3.
What are the key properties of 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione?
5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione has a molecular weight of 822.66 g/mol, XLogP of 8.61, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dioxo-6-phenyl-2-benzofuran-5-yl)-6-phenyl-2-benzofuran-1,3-dione;5-[1,3-dioxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-methyl-2-benzofuran-1,3-dione is sourced from PubChem (CID 158816281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).