5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione

C36H16F6O6 — CID 163600179

IUPAC5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc(-c1cc(-c3ccccc3)c(-c3ccc4c(c3C(F)(F)F)C(=O)OC4=O)cc1-c1ccccc1)c2C(F)(F)F
InChIInChI=1S/C36H16F6O6/c37-35(38,39)29-19(11-13-21-27(29)33(45)47-31(21)43)25-16-24(18-9-5-2-6-10-18)26(15-23(25)17-7-3-1-4-8-17)20-12-14-22-28(30(20)36(40,41)42)34(46)48-32(22)44/h1-16H
InChIKeyGWXIVCWZZUPWCG-UHFFFAOYSA-N
MW658.51 g/mol
LogP9.01
Rot. Bonds4

About 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione

5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione (PubChem CID 163600179) has the molecular formula C36H16F6O6 and a molecular weight of 658.51 g/mol. Its IUPAC name is 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione
PubChem CID163600179
Molecular FormulaC36H16F6O6
Molecular Weight658.51 g/mol
Exact Mass658.09
IUPAC Name5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1ccc(-c1cc(-c3ccccc3)c(-c3ccc4c(c3C(F)(F)F)C(=O)OC4=O)cc1-c1ccccc1)c2C(F)(F)F
InChIInChI=1S/C36H16F6O6/c37-35(38,39)29-19(11-13-21-27(29)33(45)47-31(21)43)25-16-24(18-9-5-2-6-10-18)26(15-23(25)17-7-3-1-4-8-17)20-12-14-22-28(30(20)36(40,41)42)34(46)48-32(22)44/h1-16H
InChIKeyGWXIVCWZZUPWCG-UHFFFAOYSA-N
XLogP9.01
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.51
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3,5-diphenyl-2,4-bis(trifluoromethyl)benzene
CID 173305938
7,12-dioxatetracyclo[12.3.1.02,9.05,10]octadeca-1(18),2(9),3,5(10),14,16-hexaene-6,8,11,13-tetrone
CID 56628669
5-(1,3-dioxoinden-5-yl)-6-phenyl-2-benzofuran-1,3-dione
CID 143653406
3-[[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]oxy]-6-(trifluoromethyl)phthalic acid
CID 154019436
6-methylidene-4-phenylfuro[3,4-e][2]benzofuran-1,3,8-trione
CID 143653389
2,3,6,7-tetraphenyltetraphenylene
CID 134982386
4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 19927218
2,3-diphenylfluoren-9-one
CID 102493574
4,5-difluoro-2-benzofuran-1,3-dione
CID 15106096
5-[4-(trifluoromethyl)phenyl]-2-benzofuran-1,3-dione
CID 89288630
5-(1,1,2,2-tetrafluoro-2-phenylethyl)-2-benzofuran-1,3-dione
CID 118000599
1,3,5-tris(4-phenylphenyl)-2,4,6-tris(trifluoromethyl)benzene
CID 177484765

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione (CID 163600179) is 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1ccc(-c1cc(-c3ccccc3)c(-c3ccc4c(c3C(F)(F)F)C(=O)OC4=O)cc1-c1ccccc1)c2C(F)(F)F.
What is the InChIKey of 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione?
The InChIKey is GWXIVCWZZUPWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H16F6O6/c37-35(38,39)29-19(11-13-21-27(29)33(45)47-31(21)43)25-16-24(18-9-5-2-6-10-18)26(15-23(25)17-7-3-1-4-8-17)20-12-14-22-28(30(20)36(40,41)42)34(46)48-32(22)44/h1-16H.
What are the key properties of 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione?
5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione has a molecular weight of 658.51 g/mol, XLogP of 9.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1,3-dioxo-4-(trifluoromethyl)-2-benzofuran-5-yl]-2,5-diphenylphenyl]-4-(trifluoromethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 163600179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).