2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione

C28H19F2NO3 — CID 154936125

IUPAC2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione
SMILESCc1cc2c(cc1C)C(=O)C(=Cc1ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)o1)C2=O
InChIInChI=1S/C28H19F2NO3/c1-16-13-23-24(14-17(16)2)28(33)25(27(23)32)15-22-11-12-26(34-22)31(20-7-3-18(29)4-8-20)21-9-5-19(30)6-10-21/h3-15H,1-2H3
InChIKeyFYIWMEWAPBMHLS-UHFFFAOYSA-N
MW455.46 g/mol
LogP7.11
Rot. Bonds4

About 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione

2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione (PubChem CID 154936125) has the molecular formula C28H19F2NO3 and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione.

Molecular Properties

Compound Name2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione
PubChem CID154936125
Molecular FormulaC28H19F2NO3
Molecular Weight455.46 g/mol
Exact Mass455.13
IUPAC Name2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione
SMILESCc1cc2c(cc1C)C(=O)C(=Cc1ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)o1)C2=O
InChIInChI=1S/C28H19F2NO3/c1-16-13-23-24(14-17(16)2)28(33)25(27(23)32)15-22-11-12-26(34-22)31(20-7-3-18(29)4-8-20)21-9-5-19(30)6-10-21/h3-15H,1-2H3
InChIKeyFYIWMEWAPBMHLS-UHFFFAOYSA-N
XLogP7.11
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione?
The IUPAC name of 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione (CID 154936125) is 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione.
What is the SMILES notation for 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione?
The canonical SMILES for 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione is Cc1cc2c(cc1C)C(=O)C(=Cc1ccc(N(c3ccc(F)cc3)c3ccc(F)cc3)o1)C2=O.
What is the InChIKey of 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione?
The InChIKey is FYIWMEWAPBMHLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F2NO3/c1-16-13-23-24(14-17(16)2)28(33)25(27(23)32)15-22-11-12-26(34-22)31(20-7-3-18(29)4-8-20)21-9-5-19(30)6-10-21/h3-15H,1-2H3.
What are the key properties of 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione?
2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione has a molecular weight of 455.46 g/mol, XLogP of 7.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluoro-N-(4-fluorophenyl)anilino)furan-2-yl]methylidene]-5,6-dimethylindene-1,3-dione is sourced from PubChem (CID 154936125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).