(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate

C36H22O8 — CID 71525049

IUPAC(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate
SMILESO=C(OCc1cc(OC(=O)c2ccccc2)c2c(c1)C(=O)c1cccc(OC(=O)c3ccccc3)c1C2=O)c1ccccc1
InChIInChI=1S/C36H22O8/c37-32-26-17-10-18-28(43-35(40)24-13-6-2-7-14-24)30(26)33(38)31-27(32)19-22(21-42-34(39)23-11-4-1-5-12-23)20-29(31)44-36(41)25-15-8-3-9-16-25/h1-20H,21H2
InChIKeyZRHSKQVZTGDTIQ-UHFFFAOYSA-N
MW582.56 g/mol
LogP6.26
Rot. Bonds7

About (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate

(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate (PubChem CID 71525049) has the molecular formula C36H22O8 and a molecular weight of 582.56 g/mol. Its IUPAC name is (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate.

Molecular Properties

Compound Name(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate
PubChem CID71525049
Molecular FormulaC36H22O8
Molecular Weight582.56 g/mol
Exact Mass582.13
IUPAC Name(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate
SMILESO=C(OCc1cc(OC(=O)c2ccccc2)c2c(c1)C(=O)c1cccc(OC(=O)c3ccccc3)c1C2=O)c1ccccc1
InChIInChI=1S/C36H22O8/c37-32-26-17-10-18-28(43-35(40)24-13-6-2-7-14-24)30(26)33(38)31-27(32)19-22(21-42-34(39)23-11-4-1-5-12-23)20-29(31)44-36(41)25-15-8-3-9-16-25/h1-20H,21H2
InChIKeyZRHSKQVZTGDTIQ-UHFFFAOYSA-N
XLogP6.26
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.56
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate?
The IUPAC name of (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate (CID 71525049) is (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate.
What is the SMILES notation for (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate?
The canonical SMILES for (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate is O=C(OCc1cc(OC(=O)c2ccccc2)c2c(c1)C(=O)c1cccc(OC(=O)c3ccccc3)c1C2=O)c1ccccc1.
What is the InChIKey of (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate?
The InChIKey is ZRHSKQVZTGDTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22O8/c37-32-26-17-10-18-28(43-35(40)24-13-6-2-7-14-24)30(26)33(38)31-27(32)19-22(21-42-34(39)23-11-4-1-5-12-23)20-29(31)44-36(41)25-15-8-3-9-16-25/h1-20H,21H2.
What are the key properties of (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate?
(4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate has a molecular weight of 582.56 g/mol, XLogP of 6.26, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dibenzoyloxy-9,10-dioxoanthracen-2-yl)methyl benzoate is sourced from PubChem (CID 71525049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).