diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate

C24H20O8 — CID 139043399

IUPACdiethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Oc2ccccc2)C(=O)C(C(=O)OCC)=C(Oc2ccccc2)C1=O
InChIInChI=1S/C24H20O8/c1-3-29-23(27)17-19(25)22(32-16-13-9-6-10-14-16)18(24(28)30-4-2)20(26)21(17)31-15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3
InChIKeyZTNBZFCWDKQFPA-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.93
Rot. Bonds8

About diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate

diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate (PubChem CID 139043399) has the molecular formula C24H20O8 and a molecular weight of 436.42 g/mol. Its IUPAC name is diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
PubChem CID139043399
Molecular FormulaC24H20O8
Molecular Weight436.42 g/mol
Exact Mass436.12
IUPAC Namediethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate
SMILESCCOC(=O)C1=C(Oc2ccccc2)C(=O)C(C(=O)OCC)=C(Oc2ccccc2)C1=O
InChIInChI=1S/C24H20O8/c1-3-29-23(27)17-19(25)22(32-16-13-9-6-10-14-16)18(24(28)30-4-2)20(26)21(17)31-15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3
InChIKeyZTNBZFCWDKQFPA-UHFFFAOYSA-N
XLogP2.93
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate?
The IUPAC name of diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate (CID 139043399) is diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate?
The canonical SMILES for diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate is CCOC(=O)C1=C(Oc2ccccc2)C(=O)C(C(=O)OCC)=C(Oc2ccccc2)C1=O.
What is the InChIKey of diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate?
The InChIKey is ZTNBZFCWDKQFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20O8/c1-3-29-23(27)17-19(25)22(32-16-13-9-6-10-14-16)18(24(28)30-4-2)20(26)21(17)31-15-11-7-5-8-12-15/h5-14H,3-4H2,1-2H3.
What are the key properties of diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate?
diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate has a molecular weight of 436.42 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3,6-dioxo-2,5-diphenoxycyclohexa-1,4-diene-1,4-dicarboxylate is sourced from PubChem (CID 139043399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).