[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

C33H14F6O10 — CID 58773760

IUPAC[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1ccc(C(c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C33H14F6O10/c34-32(35,36)31(33(37,38)39,17-3-7-19(8-4-17)46-25(40)15-1-11-21-23(13-15)29(44)48-27(21)42)18-5-9-20(10-6-18)47-26(41)16-2-12-22-24(14-16)30(45)49-28(22)43/h1-14H
InChIKeyZEBSVALGFCMYAA-UHFFFAOYSA-N
MW684.45 g/mol
LogP6.16
Rot. Bonds6

About [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate

[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (PubChem CID 58773760) has the molecular formula C33H14F6O10 and a molecular weight of 684.45 g/mol. Its IUPAC name is [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.

Molecular Properties

Compound Name[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
PubChem CID58773760
Molecular FormulaC33H14F6O10
Molecular Weight684.45 g/mol
Exact Mass684.05
IUPAC Name[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
SMILESO=C(Oc1ccc(C(c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C33H14F6O10/c34-32(35,36)31(33(37,38)39,17-3-7-19(8-4-17)46-25(40)15-1-11-21-23(13-15)29(44)48-27(21)42)18-5-9-20(10-6-18)47-26(41)16-2-12-22-24(14-16)30(45)49-28(22)43/h1-14H
InChIKeyZEBSVALGFCMYAA-UHFFFAOYSA-N
XLogP6.16
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.45
LogP ≤ 56.16
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'}

Analyze [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The IUPAC name of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate (CID 58773760) is [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate.
What is the SMILES notation for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The canonical SMILES for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is O=C(Oc1ccc(C(c2ccc(OC(=O)c3ccc4c(c3)C(=O)OC4=O)cc2)(C(F)(F)F)C(F)(F)F)cc1)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
The InChIKey is ZEBSVALGFCMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H14F6O10/c34-32(35,36)31(33(37,38)39,17-3-7-19(8-4-17)46-25(40)15-1-11-21-23(13-15)29(44)48-27(21)42)18-5-9-20(10-6-18)47-26(41)16-2-12-22-24(14-16)30(45)49-28(22)43/h1-14H.
What are the key properties of [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate?
[4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate has a molecular weight of 684.45 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxyphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate is sourced from PubChem (CID 58773760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).