5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

C20H9F5O5 — CID 89197096

IUPAC5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)F)C(F)(F)F)cc21
InChIInChI=1S/C20H9F5O5/c1-8-13-6-9(2-4-11(13)15(26)29-8)19(18(21)22,20(23,24)25)10-3-5-12-14(7-10)17(28)30-16(12)27/h2-7,18H,1H2
InChIKeyCEIHNAGJOACVAD-UHFFFAOYSA-N
MW424.28 g/mol
LogP4.25
Rot. Bonds3

About 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione

5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 89197096) has the molecular formula C20H9F5O5 and a molecular weight of 424.28 g/mol. Its IUPAC name is 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
PubChem CID89197096
Molecular FormulaC20H9F5O5
Molecular Weight424.28 g/mol
Exact Mass424.04
IUPAC Name5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)F)C(F)(F)F)cc21
InChIInChI=1S/C20H9F5O5/c1-8-13-6-9(2-4-11(13)15(26)29-8)19(18(21)22,20(23,24)25)10-3-5-12-14(7-10)17(28)30-16(12)27/h2-7,18H,1H2
InChIKeyCEIHNAGJOACVAD-UHFFFAOYSA-N
XLogP4.25
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione (CID 89197096) is 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is C=C1OC(=O)c2ccc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)F)C(F)(F)F)cc21.
What is the InChIKey of 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
The InChIKey is CEIHNAGJOACVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H9F5O5/c1-8-13-6-9(2-4-11(13)15(26)29-8)19(18(21)22,20(23,24)25)10-3-5-12-14(7-10)17(28)30-16(12)27/h2-7,18H,1H2.
What are the key properties of 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione?
5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 424.28 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3-pentafluoro-2-(3-methylidene-1-oxo-2-benzofuran-5-yl)propan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 89197096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).