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

C31H18F2O8 — CID 89207961

IUPAC5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(CF)(CF)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C31H18F2O8/c32-15-31(16-33,17-1-5-19(6-2-17)38-21-9-11-23-25(13-21)29(36)40-27(23)34)18-3-7-20(8-4-18)39-22-10-12-24-26(14-22)30(37)41-28(24)35/h1-14H,15-16H2
InChIKeyAJZHQDOSFALENX-UHFFFAOYSA-N
MW556.47 g/mol
LogP6.12
Rot. Bonds8

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

5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (PubChem CID 89207961) has the molecular formula C31H18F2O8 and a molecular weight of 556.47 g/mol. Its IUPAC name is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
PubChem CID89207961
Molecular FormulaC31H18F2O8
Molecular Weight556.47 g/mol
Exact Mass556.10
IUPAC Name5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(Oc3ccc(C(CF)(CF)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C31H18F2O8/c32-15-31(16-33,17-1-5-19(6-2-17)38-21-9-11-23-25(13-21)29(36)40-27(23)34)18-3-7-20(8-4-18)39-22-10-12-24-26(14-22)30(37)41-28(24)35/h1-14H,15-16H2
InChIKeyAJZHQDOSFALENX-UHFFFAOYSA-N
XLogP6.12
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.47
LogP ≤ 56.12
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]-1,3-difluoropropan-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]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione (CID 89207961) is 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-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]-1,3-difluoropropan-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]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(Oc3ccc(C(CF)(CF)c4ccc(Oc5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
The InChIKey is AJZHQDOSFALENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18F2O8/c32-15-31(16-33,17-1-5-19(6-2-17)38-21-9-11-23-25(13-21)29(36)40-27(23)34)18-3-7-20(8-4-18)39-22-10-12-24-26(14-22)30(37)41-28(24)35/h1-14H,15-16H2.
What are the key properties of 5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione?
5-[4-[2-[4-[(1,3-dioxo-2-benzofuran-5-yl)oxy]phenyl]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione has a molecular weight of 556.47 g/mol, XLogP of 6.12, 8 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]-1,3-difluoropropan-2-yl]phenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 89207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).