methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate

C25H23NO9 — CID 163090684

IUPACmethyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)o1
InChIInChI=1S/C25H23NO9/c1-10-20(29)18(12(3)27)22-19(21(10)30)25(4)16(35-22)8-14(28)17(23(25)31)11(2)26-9-13-6-7-15(34-13)24(32)33-5/h6-8,26,29-30H,9H2,1-5H3
InChIKeyGGXMFGFDSUPNSU-UHFFFAOYSA-N
MW481.46 g/mol
LogP2.74
Rot. Bonds5

About methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate

methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate (PubChem CID 163090684) has the molecular formula C25H23NO9 and a molecular weight of 481.46 g/mol. Its IUPAC name is methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
PubChem CID163090684
Molecular FormulaC25H23NO9
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Namemethyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)o1
InChIInChI=1S/C25H23NO9/c1-10-20(29)18(12(3)27)22-19(21(10)30)25(4)16(35-22)8-14(28)17(23(25)31)11(2)26-9-13-6-7-15(34-13)24(32)33-5/h6-8,26,29-30H,9H2,1-5H3
InChIKeyGGXMFGFDSUPNSU-UHFFFAOYSA-N
XLogP2.74
TPSA152.37 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate with MolForge

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Related Compounds

6-acetyl-7,9-dihydroxy-2-(1-methoxyethylidene)-8,9b-dimethyldibenzofuran-1,3-dione
CID 163192818
(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-[[4-(1,3-thiazol-2-yl)phenyl]methylamino]ethylidene]dibenzofuran-1,3-dione
CID 162989191
(2E,9bR)-6-acetyl-2-[1-(3-aminopropylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 11555347
2-[[(1E)-1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethyl]amino]acetic acid;N,N-diethylethanamine
CID 72706952
(2E,9bR)-6-acetyl-2-[1-[2-(diethylamino)ethylamino]ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 71497135
2-[4-[1-[(9bR)-6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene]ethylamino]phenyl]acetic acid
CID 171138463
(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
N-[4-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]phenyl]acetamide
CID 163021379
2-[[2-[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]acetyl]amino]-3-hydroxypropanoic acid
CID 163090703
6-acetyl-7,9-dihydroxy-2-[1-(2-hydroxyanilino)ethylidene]-8,9b-dimethyldibenzofuran-1,3-dione
CID 102125803
6-acetyl-2-[1-(1H-benzimidazol-2-ylmethylamino)ethylidene]-7,9-dihydroxy-8,9b-dimethyldibenzofuran-1,3-dione
CID 163094200

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate (CID 163090684) is methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate is COC(=O)c1ccc(CNC(C)=C2C(=O)C=C3Oc4c(C(C)=O)c(O)c(C)c(O)c4C3(C)C2=O)o1.
What is the InChIKey of methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate?
The InChIKey is GGXMFGFDSUPNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO9/c1-10-20(29)18(12(3)27)22-19(21(10)30)25(4)16(35-22)8-14(28)17(23(25)31)11(2)26-9-13-6-7-15(34-13)24(32)33-5/h6-8,26,29-30H,9H2,1-5H3.
What are the key properties of methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate?
methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate has a molecular weight of 481.46 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(6-acetyl-7,9-dihydroxy-8,9b-dimethyl-1,3-dioxodibenzofuran-2-ylidene)ethylamino]methyl]furan-2-carboxylate is sourced from PubChem (CID 163090684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).