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

C29H14F2O8 — CID 58288575

IUPAC5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(F)(F)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C29H14F2O8/c30-29(31,15-1-5-17(6-2-15)36-19-9-11-21-23(13-19)27(34)38-25(21)32)16-3-7-18(8-4-16)37-20-10-12-22-24(14-20)28(35)39-26(22)33/h1-14H
InChIKeyBFYAYNBFBLUUCS-UHFFFAOYSA-N
MW528.42 g/mol
LogP6.03
Rot. Bonds6

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

5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 58288575) has the molecular formula C29H14F2O8 and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID58288575
Molecular FormulaC29H14F2O8
Molecular Weight528.42 g/mol
Exact Mass528.07
IUPAC Name5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(F)(F)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C29H14F2O8/c30-29(31,15-1-5-17(6-2-15)36-19-9-11-21-23(13-19)27(34)38-25(21)32)16-3-7-18(8-4-16)37-20-10-12-22-24(14-20)28(35)39-26(22)33/h1-14H
InChIKeyBFYAYNBFBLUUCS-UHFFFAOYSA-N
XLogP6.03
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 56.03
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-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione (CID 58288575) is 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc(C(F)(F)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is BFYAYNBFBLUUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14F2O8/c30-29(31,15-1-5-17(6-2-15)36-19-9-11-21-23(13-19)27(34)38-25(21)32)16-3-7-18(8-4-16)37-20-10-12-22-24(14-20)28(35)39-26(22)33/h1-14H.
What are the key properties of 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 528.42 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-difluoromethyl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 58288575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).