diethyl 9,10-dioxoanthracene-2,6-dicarboxylate

C20H16O6 — CID 102008401

IUPACdiethyl 9,10-dioxoanthracene-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)OCC)cc1C2=O
InChIInChI=1S/C20H16O6/c1-3-25-19(23)11-5-7-13-15(9-11)17(21)14-8-6-12(20(24)26-4-2)10-16(14)18(13)22/h5-10H,3-4H2,1-2H3
InChIKeyKVPFPAYPBNYNQX-UHFFFAOYSA-N
MW352.34 g/mol
LogP2.82
Rot. Bonds4

About diethyl 9,10-dioxoanthracene-2,6-dicarboxylate

diethyl 9,10-dioxoanthracene-2,6-dicarboxylate (PubChem CID 102008401) has the molecular formula C20H16O6 and a molecular weight of 352.34 g/mol. Its IUPAC name is diethyl 9,10-dioxoanthracene-2,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 9,10-dioxoanthracene-2,6-dicarboxylate
PubChem CID102008401
Molecular FormulaC20H16O6
Molecular Weight352.34 g/mol
Exact Mass352.09
IUPAC Namediethyl 9,10-dioxoanthracene-2,6-dicarboxylate
SMILESCCOC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)OCC)cc1C2=O
InChIInChI=1S/C20H16O6/c1-3-25-19(23)11-5-7-13-15(9-11)17(21)14-8-6-12(20(24)26-4-2)10-16(14)18(13)22/h5-10H,3-4H2,1-2H3
InChIKeyKVPFPAYPBNYNQX-UHFFFAOYSA-N
XLogP2.82
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methoxymethyl 9,10-dioxoanthracene-2-carboxylate
CID 20798432
undecyl 9,10-dioxoanthracene-2-carboxylate
CID 86120799
octyl 9,10-dioxoanthracene-2-carboxylate
CID 4522297
prop-2-enyl 9,10-dioxoanthracene-2-carboxylate
CID 59816781
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
butan-2-yl 9,10-dioxoanthracene-2-carboxylate
CID 59414704
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 1-hydroxy-3-oxo-1H-2-benzofuran-5-carboxylate
CID 71600825
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
ethyl 4-(9-oxofluorene-2-carbonyl)piperazine-1-carboxylate
CID 17446072

Frequently Asked Questions

What is the IUPAC name of diethyl 9,10-dioxoanthracene-2,6-dicarboxylate?
The IUPAC name of diethyl 9,10-dioxoanthracene-2,6-dicarboxylate (CID 102008401) is diethyl 9,10-dioxoanthracene-2,6-dicarboxylate.
What is the SMILES notation for diethyl 9,10-dioxoanthracene-2,6-dicarboxylate?
The canonical SMILES for diethyl 9,10-dioxoanthracene-2,6-dicarboxylate is CCOC(=O)c1ccc2c(c1)C(=O)c1ccc(C(=O)OCC)cc1C2=O.
What is the InChIKey of diethyl 9,10-dioxoanthracene-2,6-dicarboxylate?
The InChIKey is KVPFPAYPBNYNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O6/c1-3-25-19(23)11-5-7-13-15(9-11)17(21)14-8-6-12(20(24)26-4-2)10-16(14)18(13)22/h5-10H,3-4H2,1-2H3.
What are the key properties of diethyl 9,10-dioxoanthracene-2,6-dicarboxylate?
diethyl 9,10-dioxoanthracene-2,6-dicarboxylate has a molecular weight of 352.34 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 9,10-dioxoanthracene-2,6-dicarboxylate is sourced from PubChem (CID 102008401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).