[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate

C25H17NO7 — CID 134136464

IUPAC[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccccc3)cc1C2=O
InChIInChI=1S/C25H17NO7/c1-13(27)32-19-10-6-9-17-21(19)24(30)22-18(23(17)29)11-15(12-20(22)33-14(2)28)25(31)26-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,26,31)
InChIKeyBKBCPAPCXOWZED-UHFFFAOYSA-N
MW443.41 g/mol
LogP3.56
Rot. Bonds4

About [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate

[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate (PubChem CID 134136464) has the molecular formula C25H17NO7 and a molecular weight of 443.41 g/mol. Its IUPAC name is [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate
PubChem CID134136464
Molecular FormulaC25H17NO7
Molecular Weight443.41 g/mol
Exact Mass443.10
IUPAC Name[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate
SMILESCC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccccc3)cc1C2=O
InChIInChI=1S/C25H17NO7/c1-13(27)32-19-10-6-9-17-21(19)24(30)22-18(23(17)29)11-15(12-20(22)33-14(2)28)25(31)26-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,26,31)
InChIKeyBKBCPAPCXOWZED-UHFFFAOYSA-N
XLogP3.56
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.41
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate?
The IUPAC name of [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate (CID 134136464) is [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate.
What is the SMILES notation for [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate?
The canonical SMILES for [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate is CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)Nc3ccccc3)cc1C2=O.
What is the InChIKey of [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate?
The InChIKey is BKBCPAPCXOWZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17NO7/c1-13(27)32-19-10-6-9-17-21(19)24(30)22-18(23(17)29)11-15(12-20(22)33-14(2)28)25(31)26-16-7-4-3-5-8-16/h3-12H,1-2H3,(H,26,31).
What are the key properties of [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate?
[8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate has a molecular weight of 443.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-9,10-dioxo-6-(phenylcarbamoyl)anthracen-1-yl] acetate is sourced from PubChem (CID 134136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).