(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C24H21NO6 — CID 132577627

IUPAC(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C24H21NO6/c1-11-20(28)18(13(3)26)22-19(21(11)29)24(4)16(31-22)10-15(27)17(23(24)30)12(2)25-14-8-6-5-7-9-14/h5-10,25,28-29H,1-4H3/b17-12+/t24-/m1/s1
InChIKeyXPFSFYYQNTXFRI-SKELBMGJSA-N
MW419.43 g/mol
LogP3.68
Rot. Bonds3

About (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 132577627) has the molecular formula C24H21NO6 and a molecular weight of 419.43 g/mol. Its IUPAC name is (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID132577627
Molecular FormulaC24H21NO6
Molecular Weight419.43 g/mol
Exact Mass419.14
IUPAC Name(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@]12C
InChIInChI=1S/C24H21NO6/c1-11-20(28)18(13(3)26)22-19(21(11)29)24(4)16(31-22)10-15(27)17(23(24)30)12(2)25-14-8-6-5-7-9-14/h5-10,25,28-29H,1-4H3/b17-12+/t24-/m1/s1
InChIKeyXPFSFYYQNTXFRI-SKELBMGJSA-N
XLogP3.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 53.68
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-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 132577627) is (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)/C(=C(/C)Nc3ccccc3)C(=O)[C@]12C.
What is the InChIKey of (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is XPFSFYYQNTXFRI-SKELBMGJSA-N. The full InChI is InChI=1S/C24H21NO6/c1-11-20(28)18(13(3)26)22-19(21(11)29)24(4)16(31-22)10-15(27)17(23(24)30)12(2)25-14-8-6-5-7-9-14/h5-10,25,28-29H,1-4H3/b17-12+/t24-/m1/s1.
What are the key properties of (2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bS)-6-acetyl-2-(1-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 419.43 g/mol, XLogP of 3.68, 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-anilinoethylidene)-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 132577627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).