6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

C26H23N3O6 — CID 163094200

IUPAC6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3nc4ccccc4[nH]3)C(=O)C12C
InChIInChI=1S/C26H23N3O6/c1-11-22(32)20(13(3)30)24-21(23(11)33)26(4)17(35-24)9-16(31)19(25(26)34)12(2)27-10-18-28-14-7-5-6-8-15(14)29-18/h5-9,27,32-33H,10H2,1-4H3,(H,28,29)
InChIKeyOYMARCYMUBSPET-UHFFFAOYSA-N
MW473.49 g/mol
LogP3.23
Rot. Bonds4

About 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione

6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 163094200) has the molecular formula C26H23N3O6 and a molecular weight of 473.49 g/mol. Its IUPAC name is 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID163094200
Molecular FormulaC26H23N3O6
Molecular Weight473.49 g/mol
Exact Mass473.16
IUPAC Name6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCc3nc4ccccc4[nH]3)C(=O)C12C
InChIInChI=1S/C26H23N3O6/c1-11-22(32)20(13(3)30)24-21(23(11)33)26(4)17(35-24)9-16(31)19(25(26)34)12(2)27-10-18-28-14-7-5-6-8-15(14)29-18/h5-9,27,32-33H,10H2,1-4H3,(H,28,29)
InChIKeyOYMARCYMUBSPET-UHFFFAOYSA-N
XLogP3.23
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.49
LogP ≤ 53.23
H-Bond Donors ≤ 54
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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Related Compounds

6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163059562
(9bR)-6-acetyl-2-[1-[[1-(1H-benzimidazol-2-ylmethyl)cyclohexyl]methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 171135417
(2E,9bR)-6-acetyl-2-[1-[(3-amino-1H-1,2,4-triazol-5-yl)methylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 110207865
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(2-methylbenzimidazol-1-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135306
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
3-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]-N-benzylpropanamide
CID 171135234
(2E,9bR)-6-acetyl-2-[1-(8-aminooctylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11548782
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
6-acetyl-2-[1-(3,4-dihydro-1H-isochromen-1-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 162967460
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
CID 163090684
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 163094200) is 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)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)NCc3nc4ccccc4[nH]3)C(=O)C12C.
What is the InChIKey of 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is OYMARCYMUBSPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N3O6/c1-11-22(32)20(13(3)30)24-21(23(11)33)26(4)17(35-24)9-16(31)19(25(26)34)12(2)27-10-18-28-14-7-5-6-8-15(14)29-18/h5-9,27,32-33H,10H2,1-4H3,(H,28,29).
What are the key properties of 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 473.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 163094200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).