[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate

C30H20O6 — CID 10896062

IUPAC[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1cccc2c1C(=O)c1cccc(OC(=O)Cc3ccccc3)c1C2=O
InChIInChI=1S/C30H20O6/c31-25(17-19-9-3-1-4-10-19)35-23-15-7-13-21-27(23)29(33)22-14-8-16-24(28(22)30(21)34)36-26(32)18-20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyPYZZQBHZAFKQHT-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.76
Rot. Bonds6

About [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate

[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate (PubChem CID 10896062) has the molecular formula C30H20O6 and a molecular weight of 476.48 g/mol. Its IUPAC name is [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate.

Molecular Properties

Compound Name[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate
PubChem CID10896062
Molecular FormulaC30H20O6
Molecular Weight476.48 g/mol
Exact Mass476.13
IUPAC Name[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)Oc1cccc2c1C(=O)c1cccc(OC(=O)Cc3ccccc3)c1C2=O
InChIInChI=1S/C30H20O6/c31-25(17-19-9-3-1-4-10-19)35-23-15-7-13-21-27(23)29(33)22-14-8-16-24(28(22)30(21)34)36-26(32)18-20-11-5-2-6-12-20/h1-16H,17-18H2
InChIKeyPYZZQBHZAFKQHT-UHFFFAOYSA-N
XLogP4.76
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Beta-Naphthoflavone
CID 2361
Diacerein
CID 26248
5,6-Dimethylxanthenone-4-Acetic Acid
CID 123964
Alpha-Naphthoflavone
CID 11790
Difenacoum
CID 54676884
1,4-Dimethoxyanthraquinone
CID 266054
C.I. Vat Green 1
CID 31410
Phenyl 1-hydroxy-2-naphthoate
CID 67236
2-Naphthyl benzoate
CID 66734
1-Methoxy-9,10-anthracenedione
CID 6707
1,8-Diphenoxyanthraquinone
CID 66501
1,2-Diacetoxyanthraquinone
CID 3905449

Frequently Asked Questions

What is the IUPAC name of [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate?
The IUPAC name of [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate (CID 10896062) is [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate.
What is the SMILES notation for [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate?
The canonical SMILES for [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate is O=C(Cc1ccccc1)Oc1cccc2c1C(=O)c1cccc(OC(=O)Cc3ccccc3)c1C2=O.
What is the InChIKey of [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate?
The InChIKey is PYZZQBHZAFKQHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20O6/c31-25(17-19-9-3-1-4-10-19)35-23-15-7-13-21-27(23)29(33)22-14-8-16-24(28(22)30(21)34)36-26(32)18-20-11-5-2-6-12-20/h1-16H,17-18H2.
What are the key properties of [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate?
[9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate has a molecular weight of 476.48 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9,10-dioxo-5-(2-phenylacetyl)oxyanthracen-1-yl] 2-phenylacetate is sourced from PubChem (CID 10896062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).