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

C27H25N3O6 — CID 163059562

IUPAC6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc4ccccc4[nH]3)C(=O)C12C
InChIInChI=1S/C27H25N3O6/c1-12-23(33)21(14(3)31)25-22(24(12)34)27(4)18(36-25)11-17(32)20(26(27)35)13(2)28-10-9-19-29-15-7-5-6-8-16(15)30-19/h5-8,11,28,33-34H,9-10H2,1-4H3,(H,29,30)
InChIKeyRECOXTMKTLSCNR-UHFFFAOYSA-N
MW487.51 g/mol
LogP3.28
Rot. Bonds5

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

6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (PubChem CID 163059562) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.

Molecular Properties

Compound Name6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
PubChem CID163059562
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
SMILESCC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)NCCc3nc4ccccc4[nH]3)C(=O)C12C
InChIInChI=1S/C27H25N3O6/c1-12-23(33)21(14(3)31)25-22(24(12)34)27(4)18(36-25)11-17(32)20(26(27)35)13(2)28-10-9-19-29-15-7-5-6-8-16(15)30-19/h5-8,11,28,33-34H,9-10H2,1-4H3,(H,29,30)
InChIKeyRECOXTMKTLSCNR-UHFFFAOYSA-N
XLogP3.28
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 53.28
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-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200
(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-7,9-dihydroxy-2-[1-[2-(4-hydroxyphenyl)ethylamino]ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 110206286
6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-(3-phenylpropylamino)ethylidene]dibenzofuran-1,3-dione
CID 163089864
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-[1-(2-methylpropyl)benzimidazol-2-yl]ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135467
(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-(1-propan-2-ylbenzimidazol-2-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 171135311
(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
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethylamino]ethylidene]dibenzofuran-1,3-dione
CID 110207129
5-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]pentanoic acid
CID 124878785
(2E,9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-2-[1-[5-([1,2,4]triazolo[4,3-a]pyridin-3-yl)pentylamino]ethylidene]dibenzofuran-1,3-dione
CID 110206584
N-[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]ethyl]-3-amino-1H-1,2,4-triazole-5-carboxamide
CID 163091221

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The IUPAC name of 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione (CID 163059562) is 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione.
What is the SMILES notation for 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The canonical SMILES for 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]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)NCCc3nc4ccccc4[nH]3)C(=O)C12C.
What is the InChIKey of 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
The InChIKey is RECOXTMKTLSCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-12-23(33)21(14(3)31)25-22(24(12)34)27(4)18(36-25)11-17(32)20(26(27)35)13(2)28-10-9-19-29-15-7-5-6-8-16(15)30-19/h5-8,11,28,33-34H,9-10H2,1-4H3,(H,29,30).
What are the key properties of 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione?
6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione has a molecular weight of 487.51 g/mol, XLogP of 3.28, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-2-[1-[2-(1H-benzimidazol-2-yl)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione is sourced from PubChem (CID 163059562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).