[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate

C26H19NO7 — CID 57034588

IUPAC[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
SMILESCNC(=O)c1ccc(-c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-13(28)33-20-6-4-5-18-22(20)25(31)23-19(24(18)30)11-17(12-21(23)34-14(2)29)15-7-9-16(10-8-15)26(32)27-3/h4-12H,1-3H3,(H,27,32)
InChIKeyHMGRHMNQIPNROI-UHFFFAOYSA-N
MW457.44 g/mol
LogP3.34
Rot. Bonds4

About [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate

[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate (PubChem CID 57034588) has the molecular formula C26H19NO7 and a molecular weight of 457.44 g/mol. Its IUPAC name is [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
PubChem CID57034588
Molecular FormulaC26H19NO7
Molecular Weight457.44 g/mol
Exact Mass457.12
IUPAC Name[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate
SMILESCNC(=O)c1ccc(-c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)cc1
InChIInChI=1S/C26H19NO7/c1-13(28)33-20-6-4-5-18-22(20)25(31)23-19(24(18)30)11-17(12-21(23)34-14(2)29)15-7-9-16(10-8-15)26(32)27-3/h4-12H,1-3H3,(H,27,32)
InChIKeyHMGRHMNQIPNROI-UHFFFAOYSA-N
XLogP3.34
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[8-acetyloxy-6-(2-methylpropanoyl)-9,10-dioxoanthracen-1-yl] acetate
CID 144798618
4-(4,5-dimethoxy-9,10-dioxoanthracen-2-yl)-N-nitrobenzamide
CID 57026988
[8-acetyloxy-9,10-dioxo-6-[[5-(trifluoromethyl)-2-pyridinyl]carbamoyl]anthracen-1-yl] acetate
CID 134153566
cyclohexyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224214
4,5-diacetyloxy-1-(4,5-diacetyloxy-2-carboxy-9,10-dioxoanthracen-1-yl)-9,10-dioxoanthracene-2-carboxylic acid
CID 141415222
[4-(formamidomethyl)phenyl]methyl 4,5-diacetyloxy-9,10-dioxoanthracene-2-carboxylate
CID 177224196
(4-acetyloxy-9,10-dioxoanthracen-2-yl) acetate
CID 3754690
(1-hydroxy-8-methoxy-9,10-dioxoanthracen-2-yl) acetate
CID 67569882
[5-(4-methylbenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-methylbenzoate
CID 11134561
(8-acetyloxy-6-formyl-9,10-dioxoanthracen-1-yl) acetate;methane;N-[2-(2-methoxyethylsulfanyl)ethyl]formamide
CID 177224210
[8-(4-cyanobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 4-cyanobenzoate
CID 3949028
4,5-di(butanoyloxy)-9,10-dioxoanthracene-2-carboxylic acid
CID 11293169

Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate?
The IUPAC name of [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate (CID 57034588) is [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate.
What is the SMILES notation for [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate?
The canonical SMILES for [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate is CNC(=O)c1ccc(-c2cc(OC(C)=O)c3c(c2)C(=O)c2cccc(OC(C)=O)c2C3=O)cc1.
What is the InChIKey of [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate?
The InChIKey is HMGRHMNQIPNROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19NO7/c1-13(28)33-20-6-4-5-18-22(20)25(31)23-19(24(18)30)11-17(12-21(23)34-14(2)29)15-7-9-16(10-8-15)26(32)27-3/h4-12H,1-3H3,(H,27,32).
What are the key properties of [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate?
[8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate has a molecular weight of 457.44 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-6-[4-(methylcarbamoyl)phenyl]-9,10-dioxoanthracen-1-yl] acetate is sourced from PubChem (CID 57034588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).