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

C30H14F4O6 — CID 118000714

IUPAC5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc(-c5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C30H14F4O6/c31-29(32,19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(37)39-25(21)35)30(33,34)20-9-3-16(4-10-20)18-6-12-22-24(14-18)28(38)40-26(22)36/h1-14H
InChIKeyQLWYDUDQPNJZGU-UHFFFAOYSA-N
MW546.43 g/mol
LogP6.53
Rot. Bonds5

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

5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione (PubChem CID 118000714) has the molecular formula C30H14F4O6 and a molecular weight of 546.43 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
PubChem CID118000714
Molecular FormulaC30H14F4O6
Molecular Weight546.43 g/mol
Exact Mass546.07
IUPAC Name5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc(-c5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21
InChIInChI=1S/C30H14F4O6/c31-29(32,19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(37)39-25(21)35)30(33,34)20-9-3-16(4-10-20)18-6-12-22-24(14-18)28(38)40-26(22)36/h1-14H
InChIKeyQLWYDUDQPNJZGU-UHFFFAOYSA-N
XLogP6.53
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.43
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', '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)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione (CID 118000714) is 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2cc(-c3ccc(C(F)(F)C(F)(F)c4ccc(-c5ccc6c(c5)C(=O)OC6=O)cc4)cc3)ccc21.
What is the InChIKey of 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
The InChIKey is QLWYDUDQPNJZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H14F4O6/c31-29(32,19-7-1-15(2-8-19)17-5-11-21-23(13-17)27(37)39-25(21)35)30(33,34)20-9-3-16(4-10-20)18-6-12-22-24(14-18)28(38)40-26(22)36/h1-14H.
What are the key properties of 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione?
5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione has a molecular weight of 546.43 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1,3-dioxo-2-benzofuran-5-yl)phenyl]-1,1,2,2-tetrafluoroethyl]phenyl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 118000714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).