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

C24H30N2O6 — CID 71497135

IUPAC(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCCN(CC)CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C24H30N2O6/c1-7-26(8-2)10-9-25-13(4)17-15(28)11-16-24(6,23(17)31)19-21(30)12(3)20(29)18(14(5)27)22(19)32-16/h11,25,29-30H,7-10H2,1-6H3/b17-13+/t24-/m0/s1
InChIKeyXTFRZXAXMLVDQI-VRBZIXIWSA-N
MW442.51 g/mol
LogP2.50
Rot. Bonds7

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

(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 71497135) has the molecular formula C24H30N2O6 and a molecular weight of 442.51 g/mol. Its IUPAC name is (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID71497135
Molecular FormulaC24H30N2O6
Molecular Weight442.51 g/mol
Exact Mass442.21
IUPAC Name(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCCN(CC)CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIInChI=1S/C24H30N2O6/c1-7-26(8-2)10-9-25-13(4)17-15(28)11-16-24(6,23(17)31)19-21(30)12(3)20(29)18(14(5)27)22(19)32-16/h11,25,29-30H,7-10H2,1-6H3/b17-13+/t24-/m0/s1
InChIKeyXTFRZXAXMLVDQI-VRBZIXIWSA-N
XLogP2.50
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 71497135) is (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is CCN(CC)CCN/C(C)=C1\C(=O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O.
What is the InChIKey of (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is XTFRZXAXMLVDQI-VRBZIXIWSA-N. The full InChI is InChI=1S/C24H30N2O6/c1-7-26(8-2)10-9-25-13(4)17-15(28)11-16-24(6,23(17)31)19-21(30)12(3)20(29)18(14(5)27)22(19)32-16/h11,25,29-30H,7-10H2,1-6H3/b17-13+/t24-/m0/s1.
What are the key properties of (2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 442.51 g/mol, XLogP of 2.50, 7 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-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 71497135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).