5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione

C31H17F3O8 — CID 58205464

IUPAC5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESCC(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)C(F)(F)F
InChIInChI=1S/C31H17F3O8/c1-30(31(32,33)34,16-2-6-18(7-3-16)39-20-10-12-22-24(14-20)28(37)41-26(22)35)17-4-8-19(9-5-17)40-21-11-13-23-25(15-21)29(38)42-27(23)36/h2-15H,1H3
InChIKeyQPBBEMXOPICAHL-UHFFFAOYSA-N
MW574.46 g/mol
LogP6.76
Rot. Bonds6

About 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 58205464) has the molecular formula C31H17F3O8 and a molecular weight of 574.46 g/mol. Its IUPAC name is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID58205464
Molecular FormulaC31H17F3O8
Molecular Weight574.46 g/mol
Exact Mass574.09
IUPAC Name5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESCC(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)C(F)(F)F
InChIInChI=1S/C31H17F3O8/c1-30(31(32,33)34,16-2-6-18(7-3-16)39-20-10-12-22-24(14-20)28(37)41-26(22)35)17-4-8-19(9-5-17)40-21-11-13-23-25(15-21)29(38)42-27(23)36/h2-15H,1H3
InChIKeyQPBBEMXOPICAHL-UHFFFAOYSA-N
XLogP6.76
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.46
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (CID 58205464) is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is CC(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)C(F)(F)F.
What is the InChIKey of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is QPBBEMXOPICAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F3O8/c1-30(31(32,33)34,16-2-6-18(7-3-16)39-20-10-12-22-24(14-20)28(37)41-26(22)35)17-4-8-19(9-5-17)40-21-11-13-23-25(15-21)29(38)42-27(23)36/h2-15H,1H3.
What are the key properties of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 574.46 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,1,1-trifluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 58205464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).