5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione

C19H6F6O5 — CID 54571424

IUPAC5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21
InChIInChI=1S/C19H6F6O5/c1-6-7-4-13(18(20,21)22)8(2-10(7)15(26)29-6)9-3-11-12(17(28)30-16(11)27)5-14(9)19(23,24)25/h2-5H,1H2
InChIKeyZXNRWNDCUPRLAY-UHFFFAOYSA-N
MW428.24 g/mol
LogP4.84
Rot. Bonds1

About 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione

5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione (PubChem CID 54571424) has the molecular formula C19H6F6O5 and a molecular weight of 428.24 g/mol. Its IUPAC name is 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
PubChem CID54571424
Molecular FormulaC19H6F6O5
Molecular Weight428.24 g/mol
Exact Mass428.01
IUPAC Name5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione
SMILESC=C1OC(=O)c2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21
InChIInChI=1S/C19H6F6O5/c1-6-7-4-13(18(20,21)22)8(2-10(7)15(26)29-6)9-3-11-12(17(28)30-16(11)27)5-14(9)19(23,24)25/h2-5H,1H2
InChIKeyZXNRWNDCUPRLAY-UHFFFAOYSA-N
XLogP4.84
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyromellitic dianhydride
CID 6966
4-Methylphthalic anhydride
CID 88069
4,4'-Carbonyldiphthalic anhydride
CID 75498
5,5'-Bi-2-benzofuran-1,1',3,3'-tetrone
CID 75494
1,2-Naphthalenedicarboxylic anhydride
CID 21437
Naphtho(2,3-c)furan-1,3-dione
CID 69743
4,4'-(Hexafluoroisopropylidene)diphthalic anhydride
CID 70677
[4,5'-Biisobenzofuran]-1,1',3,3'-tetrone
CID 3084646
1,3-Isobenzofurandione, 5-(2-phenylethynyl)-
CID 11053989
2,3,6,7-Naphthalenetetracarboxylic 2,3:6,7-Dianhydride
CID 10221019
(3Z)-3-benzylidene-5,7-dimethyl-2-benzofuran-1-one
CID 72189524
5,6-Dimethyl-2-benzofuran-1,3-dione
CID 226644

Frequently Asked Questions

What is the IUPAC name of 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The IUPAC name of 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione (CID 54571424) is 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione is C=C1OC(=O)c2cc(-c3cc4c(cc3C(F)(F)F)C(=O)OC4=O)c(C(F)(F)F)cc21.
What is the InChIKey of 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
The InChIKey is ZXNRWNDCUPRLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O5/c1-6-7-4-13(18(20,21)22)8(2-10(7)15(26)29-6)9-3-11-12(17(28)30-16(11)27)5-14(9)19(23,24)25/h2-5H,1H2.
What are the key properties of 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione?
5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione has a molecular weight of 428.24 g/mol, XLogP of 4.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methylidene-3-oxo-6-(trifluoromethyl)-2-benzofuran-5-yl]-6-(trifluoromethyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 54571424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).