[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C32H12F6O10 — CID 102225464

IUPAC[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C32H12F6O10/c33-31(34,35)23-11-15(45-25(39)13-1-5-19-21(9-13)29(43)47-27(19)41)3-7-17(23)18-8-4-16(12-24(18)32(36,37)38)46-26(40)14-2-6-20-22(10-14)30(44)48-28(20)42/h1-12H
InChIKeyLPOFMBDHGZJELA-UHFFFAOYSA-N
MW670.43 g/mol
LogP6.45
Rot. Bonds5

About [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 102225464) has the molecular formula C32H12F6O10 and a molecular weight of 670.43 g/mol. Its IUPAC name is [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID102225464
Molecular FormulaC32H12F6O10
Molecular Weight670.43 g/mol
Exact Mass670.03
IUPAC Name[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C32H12F6O10/c33-31(34,35)23-11-15(45-25(39)13-1-5-19-21(9-13)29(43)47-27(19)41)3-7-17(23)18-8-4-16(12-24(18)32(36,37)38)46-26(40)14-2-6-20-22(10-14)30(44)48-28(20)42/h1-12H
InChIKeyLPOFMBDHGZJELA-UHFFFAOYSA-N
XLogP6.45
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.43
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(4-(3,4-dicarboxyphenoxy)phenyl)propane dianhydride
CID 94483
1,3-Isobenzofurandione, 5,5'-[[1,1'-biphenyl]-4,4'-diylbis(oxy)]bis-
CID 117749
4,4'-[[1,1'-Biphenyl]-4,4'-diylbis(oxy)]di(2-benzofuran-1,3-dione)
CID 71365266
4-[4-(1,3-Dioxo-2-benzofuran-5-carbonyl)phenoxy]benzoic acid
CID 15520074
7-Benzyloxy-4-phenyl-3H-naphtho[2,3-c]furan-1-one
CID 44305358
Isophthalic acid, di(3,4-dimethylphenyl) ester
CID 3126003
4,4'-(1,4-Phenylenedioxy)bisphthalic Anhydride
CID 14549436
(3-Oxo-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-9-yl) 3-(trifluoromethyl)benzoate
CID 72737242
1,4-Phenylene bis(1,3-dioxo-1,3-dihydroisobenzofuran-5-carboxylate)
CID 3092369
Bis[4-(3,4-dicarboxyphenoxy)phenyl] hexafluoropropane
CID 22023775
3-(4-Fluorophenyl)-3-(4-acetoxy-2-methylphenyl)phthalide
CID 383342
8-Methoxy-5-(4-methoxyphenyl)naphtho[1,2-c]furan-1,3-dione
CID 356123

Frequently Asked Questions

What is the IUPAC name of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 102225464) is [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Oc1ccc(-c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2C(F)(F)F)c(C(F)(F)F)c1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is LPOFMBDHGZJELA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12F6O10/c33-31(34,35)23-11-15(45-25(39)13-1-5-19-21(9-13)29(43)47-27(19)41)3-7-17(23)18-8-4-16(12-24(18)32(36,37)38)46-26(40)14-2-6-20-22(10-14)30(44)48-28(20)42/h1-12H.
What are the key properties of [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 670.43 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 102225464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).