4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione

C19H8F4O6 — CID 87108038

IUPAC4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(CF)(c1cccc2c1C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,10-5-1-3-8-12(10)16(26)28-14(8)24)11-6-2-4-9-13(11)17(27)29-15(9)25/h1-6H,7H2
InChIKeySBNJUYKJBREJJN-UHFFFAOYSA-N
MW408.26 g/mol
LogP3.13
Rot. Bonds3

About 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione

4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 87108038) has the molecular formula C19H8F4O6 and a molecular weight of 408.26 g/mol. Its IUPAC name is 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
PubChem CID87108038
Molecular FormulaC19H8F4O6
Molecular Weight408.26 g/mol
Exact Mass408.03
IUPAC Name4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(CF)(c1cccc2c1C(=O)OC2=O)C(F)(F)F
InChIInChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,10-5-1-3-8-12(10)16(26)28-14(8)24)11-6-2-4-9-13(11)17(27)29-15(9)25/h1-6H,7H2
InChIKeySBNJUYKJBREJJN-UHFFFAOYSA-N
XLogP3.13
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione with MolForge

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Related Compounds

4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
CID 19927218
4-tert-butyl-2-benzofuran-1,3-dione
CID 54013272
2-benzofuran-1,3-dione;1,1,1,2,2,3-hexafluoropropane
CID 88602325
4-[(3S,4S)-2,3,4-trimethylhexan-2-yl]-2-benzofuran-1,3-dione
CID 163646582
4-[(1,3-dioxo-2-benzofuran-4-yl)oxy]-2-benzofuran-1,3-dione
CID 11012332
3-ethylidene-7-(trifluoromethyl)-2-benzofuran-1-one
CID 162538872
4-ethynyl-2-benzofuran-1,3-dione
CID 45117214
4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
CID 54066898
8-[4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-2,5-bis(trifluoromethyl)phenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 156785375
4,6-bis(trifluoromethyl)-2-benzofuran-1,3-dione
CID 150469709
2-benzofuran-1,3-dione
CID 123741998
2-benzofuran-1,3-dione
CID 163894732

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 87108038) is 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2C(CF)(c1cccc2c1C(=O)OC2=O)C(F)(F)F.
What is the InChIKey of 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is SBNJUYKJBREJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8F4O6/c20-7-18(19(21,22)23,10-5-1-3-8-12(10)16(26)28-14(8)24)11-6-2-4-9-13(11)17(27)29-15(9)25/h1-6H,7H2.
What are the key properties of 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione?
4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 408.26 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-dioxo-2-benzofuran-4-yl)-1,1,1,3-tetrafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 87108038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).