(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C24H20FNO6 — CID 71461477

IUPAC(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(F)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H20FNO6/c1-10-20(29)18(12(3)27)22-19(21(10)30)24(4)16(32-22)9-15(28)17(23(24)31)11(2)26-14-7-5-13(25)6-8-14/h5-9,26,29-30H,1-4H3/b17-11+/t24-/m1/s1
InChIKeySNEDHTOAQVJCTJ-PMILPSSXSA-N
MW437.42 g/mol
LogP3.82
Rot. Bonds3

About (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 71461477) has the molecular formula C24H20FNO6 and a molecular weight of 437.42 g/mol. Its IUPAC name is (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID71461477
Molecular FormulaC24H20FNO6
Molecular Weight437.42 g/mol
Exact Mass437.13
IUPAC Name(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(F)cc3)C(=O)[C@]12C
InChIInChI=1S/C24H20FNO6/c1-10-20(29)18(12(3)27)22-19(21(10)30)24(4)16(32-22)9-15(28)17(23(24)31)11(2)26-14-7-5-13(25)6-8-14/h5-9,26,29-30H,1-4H3/b17-11+/t24-/m1/s1
InChIKeySNEDHTOAQVJCTJ-PMILPSSXSA-N
XLogP3.82
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.42
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 71461477) is (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccc(F)cc3)C(=O)[C@]12C.
What is the InChIKey of (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is SNEDHTOAQVJCTJ-PMILPSSXSA-N. The full InChI is InChI=1S/C24H20FNO6/c1-10-20(29)18(12(3)27)22-19(21(10)30)24(4)16(32-22)9-15(28)17(23(24)31)11(2)26-14-7-5-13(25)6-8-14/h5-9,26,29-30H,1-4H3/b17-11+/t24-/m1/s1.
What are the key properties of (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 437.42 g/mol, XLogP of 3.82, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bS)-6-acetyl-2-[1-(4-fluoroanilino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 71461477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).