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

C26H26N2O6 — CID 162649504

IUPAC(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]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(N(C)C)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H26N2O6/c1-12-22(31)20(14(3)29)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-15-7-9-16(10-8-15)28(5)6/h7-11,27,31-32H,1-6H3/b19-13+/t26-/m0/s1
InChIKeyCAXLQCQVRURJBU-WGKDYUSESA-N
MW462.50 g/mol
LogP3.75
Rot. Bonds4

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

(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 162649504) has the molecular formula C26H26N2O6 and a molecular weight of 462.50 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID162649504
Molecular FormulaC26H26N2O6
Molecular Weight462.50 g/mol
Exact Mass462.18
IUPAC Name(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]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(N(C)C)cc3)C(=O)[C@@]12C
InChIInChI=1S/C26H26N2O6/c1-12-22(31)20(14(3)29)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-15-7-9-16(10-8-15)28(5)6/h7-11,27,31-32H,1-6H3/b19-13+/t26-/m0/s1
InChIKeyCAXLQCQVRURJBU-WGKDYUSESA-N
XLogP3.75
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 162649504) is (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]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(N(C)C)cc3)C(=O)[C@@]12C.
What is the InChIKey of (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is CAXLQCQVRURJBU-WGKDYUSESA-N. The full InChI is InChI=1S/C26H26N2O6/c1-12-22(31)20(14(3)29)24-21(23(12)32)26(4)18(34-24)11-17(30)19(25(26)33)13(2)27-15-7-9-16(10-8-15)28(5)6/h7-11,27,31-32H,1-6H3/b19-13+/t26-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 462.50 g/mol, XLogP of 3.75, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,9bR)-6-acetyl-2-[1-[4-(dimethylamino)anilino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 162649504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).