4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide

C21H19NO6 — CID 139589516

IUPAC4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide
SMILESCOc1ccc2c(c1OC)C(=O)c1ccc(C=C(C)CC(N)=O)c(O)c1C2=O
InChIInChI=1S/C21H19NO6/c1-10(9-15(22)23)8-11-4-5-12-16(18(11)24)19(25)13-6-7-14(27-2)21(28-3)17(13)20(12)26/h4-8,24H,9H2,1-3H3,(H2,22,23)
InChIKeyMFRLYJDZURPKEB-UHFFFAOYSA-N
MW381.38 g/mol
LogP2.46
Rot. Bonds5

About 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide

4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide (PubChem CID 139589516) has the molecular formula C21H19NO6 and a molecular weight of 381.38 g/mol. Its IUPAC name is 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide.

Molecular Properties

Compound Name4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide
PubChem CID139589516
Molecular FormulaC21H19NO6
Molecular Weight381.38 g/mol
Exact Mass381.12
IUPAC Name4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide
SMILESCOc1ccc2c(c1OC)C(=O)c1ccc(C=C(C)CC(N)=O)c(O)c1C2=O
InChIInChI=1S/C21H19NO6/c1-10(9-15(22)23)8-11-4-5-12-16(18(11)24)19(25)13-6-7-14(27-2)21(28-3)17(13)20(12)26/h4-8,24H,9H2,1-3H3,(H2,22,23)
InChIKeyMFRLYJDZURPKEB-UHFFFAOYSA-N
XLogP2.46
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.38
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide?
The IUPAC name of 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide (CID 139589516) is 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide.
What is the SMILES notation for 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide?
The canonical SMILES for 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide is COc1ccc2c(c1OC)C(=O)c1ccc(C=C(C)CC(N)=O)c(O)c1C2=O.
What is the InChIKey of 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide?
The InChIKey is MFRLYJDZURPKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO6/c1-10(9-15(22)23)8-11-4-5-12-16(18(11)24)19(25)13-6-7-14(27-2)21(28-3)17(13)20(12)26/h4-8,24H,9H2,1-3H3,(H2,22,23).
What are the key properties of 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide?
4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide has a molecular weight of 381.38 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-5,6-dimethoxy-9,10-dioxoanthracen-2-yl)-3-methylbut-3-enamide is sourced from PubChem (CID 139589516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).