[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate

C28H14Cl2O6 — CID 10481685

IUPAC[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
SMILESO=C(Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3Cl)c1C2=O)c1ccccc1Cl
InChIInChI=1S/C28H14Cl2O6/c29-19-11-3-1-7-15(19)27(33)35-21-13-5-9-17-23(21)25(31)18-10-6-14-22(24(18)26(17)32)36-28(34)16-8-2-4-12-20(16)30/h1-14H
InChIKeyNLMPQECEJXFGLV-UHFFFAOYSA-N
MW517.32 g/mol
LogP6.21
Rot. Bonds4

About [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate

[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate (PubChem CID 10481685) has the molecular formula C28H14Cl2O6 and a molecular weight of 517.32 g/mol. Its IUPAC name is [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate.

Molecular Properties

Compound Name[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
PubChem CID10481685
Molecular FormulaC28H14Cl2O6
Molecular Weight517.32 g/mol
Exact Mass516.02
IUPAC Name[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate
SMILESO=C(Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3Cl)c1C2=O)c1ccccc1Cl
InChIInChI=1S/C28H14Cl2O6/c29-19-11-3-1-7-15(19)27(33)35-21-13-5-9-17-23(21)25(31)18-10-6-14-22(24(18)26(17)32)36-28(34)16-8-2-4-12-20(16)30/h1-14H
InChIKeyNLMPQECEJXFGLV-UHFFFAOYSA-N
XLogP6.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.32
LogP ≤ 56.21
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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Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate?
The IUPAC name of [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate (CID 10481685) is [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate.
What is the SMILES notation for [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate?
The canonical SMILES for [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate is O=C(Oc1cccc2c1C(=O)c1cccc(OC(=O)c3ccccc3Cl)c1C2=O)c1ccccc1Cl.
What is the InChIKey of [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate?
The InChIKey is NLMPQECEJXFGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14Cl2O6/c29-19-11-3-1-7-15(19)27(33)35-21-13-5-9-17-23(21)25(31)18-10-6-14-22(24(18)26(17)32)36-28(34)16-8-2-4-12-20(16)30/h1-14H.
What are the key properties of [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate?
[5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate has a molecular weight of 517.32 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorobenzoyl)oxy-9,10-dioxoanthracen-1-yl] 2-chlorobenzoate is sourced from PubChem (CID 10481685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).