(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate

C21H10Cl2O5 — CID 71597638

IUPAC(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
SMILESO=C(Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H10Cl2O5/c22-14-7-5-10(9-15(14)23)21(27)28-16-8-6-13-17(20(16)26)19(25)12-4-2-1-3-11(12)18(13)24/h1-9,26H
InChIKeyGDXGUDMCXGAGNW-UHFFFAOYSA-N
MW413.21 g/mol
LogP4.69
Rot. Bonds2

About (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate

(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate (PubChem CID 71597638) has the molecular formula C21H10Cl2O5 and a molecular weight of 413.21 g/mol. Its IUPAC name is (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
PubChem CID71597638
Molecular FormulaC21H10Cl2O5
Molecular Weight413.21 g/mol
Exact Mass411.99
IUPAC Name(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate
SMILESO=C(Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H10Cl2O5/c22-14-7-5-10(9-15(14)23)21(27)28-16-8-6-13-17(20(16)26)19(25)12-4-2-1-3-11(12)18(13)24/h1-9,26H
InChIKeyGDXGUDMCXGAGNW-UHFFFAOYSA-N
XLogP4.69
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.21
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate?
The IUPAC name of (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate (CID 71597638) is (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate.
What is the SMILES notation for (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate?
The canonical SMILES for (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate is O=C(Oc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate?
The InChIKey is GDXGUDMCXGAGNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Cl2O5/c22-14-7-5-10(9-15(14)23)21(27)28-16-8-6-13-17(20(16)26)19(25)12-4-2-1-3-11(12)18(13)24/h1-9,26H.
What are the key properties of (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate?
(1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate has a molecular weight of 413.21 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-9,10-dioxoanthracen-2-yl) 3,4-dichlorobenzoate is sourced from PubChem (CID 71597638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).