diethyl 2,3-diphenylindene-1,1-dicarboxylate

C27H24O4 — CID 86081291

IUPACdiethyl 2,3-diphenylindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H24O4/c1-3-30-25(28)27(26(29)31-4-2)22-18-12-11-17-21(22)23(19-13-7-5-8-14-19)24(27)20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3
InChIKeyPLOJQMUMLBIUQN-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.02
Rot. Bonds6

About diethyl 2,3-diphenylindene-1,1-dicarboxylate

diethyl 2,3-diphenylindene-1,1-dicarboxylate (PubChem CID 86081291) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is diethyl 2,3-diphenylindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,3-diphenylindene-1,1-dicarboxylate
PubChem CID86081291
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Namediethyl 2,3-diphenylindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(c2ccccc2)c2ccccc21
InChIInChI=1S/C27H24O4/c1-3-30-25(28)27(26(29)31-4-2)22-18-12-11-17-21(22)23(19-13-7-5-8-14-19)24(27)20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3
InChIKeyPLOJQMUMLBIUQN-UHFFFAOYSA-N
XLogP5.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,3-diphenylindene-1,1-dicarboxylate?
The IUPAC name of diethyl 2,3-diphenylindene-1,1-dicarboxylate (CID 86081291) is diethyl 2,3-diphenylindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2,3-diphenylindene-1,1-dicarboxylate?
The canonical SMILES for diethyl 2,3-diphenylindene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(c2ccccc2)c2ccccc21.
What is the InChIKey of diethyl 2,3-diphenylindene-1,1-dicarboxylate?
The InChIKey is PLOJQMUMLBIUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-3-30-25(28)27(26(29)31-4-2)22-18-12-11-17-21(22)23(19-13-7-5-8-14-19)24(27)20-15-9-6-10-16-20/h5-18H,3-4H2,1-2H3.
What are the key properties of diethyl 2,3-diphenylindene-1,1-dicarboxylate?
diethyl 2,3-diphenylindene-1,1-dicarboxylate has a molecular weight of 412.49 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,3-diphenylindene-1,1-dicarboxylate is sourced from PubChem (CID 86081291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).