diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate

C28H26O4 — CID 11517510

IUPACdiethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C28H26O4/c1-3-31-26(29)28(27(30)32-4-2)24-18-12-11-17-22(24)23(19-20-13-7-5-8-14-20)25(28)21-15-9-6-10-16-21/h5-18H,3-4,19H2,1-2H3
InChIKeyLWEJQHVVVPIKPA-UHFFFAOYSA-N
MW426.51 g/mol
LogP5.22
Rot. Bonds7

About diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate

diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate (PubChem CID 11517510) has the molecular formula C28H26O4 and a molecular weight of 426.51 g/mol. Its IUPAC name is diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate
PubChem CID11517510
Molecular FormulaC28H26O4
Molecular Weight426.51 g/mol
Exact Mass426.18
IUPAC Namediethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(Cc2ccccc2)c2ccccc21
InChIInChI=1S/C28H26O4/c1-3-31-26(29)28(27(30)32-4-2)24-18-12-11-17-22(24)23(19-20-13-7-5-8-14-20)25(28)21-15-9-6-10-16-21/h5-18H,3-4,19H2,1-2H3
InChIKeyLWEJQHVVVPIKPA-UHFFFAOYSA-N
XLogP5.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.51
LogP ≤ 55.22
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 3-benzyl-2-phenylindene-1,1-dicarboxylate?
The IUPAC name of diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate (CID 11517510) is diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate.
What is the SMILES notation for diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate?
The canonical SMILES for diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(c2ccccc2)=C(Cc2ccccc2)c2ccccc21.
What is the InChIKey of diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate?
The InChIKey is LWEJQHVVVPIKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26O4/c1-3-31-26(29)28(27(30)32-4-2)24-18-12-11-17-22(24)23(19-20-13-7-5-8-14-20)25(28)21-15-9-6-10-16-21/h5-18H,3-4,19H2,1-2H3.
What are the key properties of diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate?
diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-benzyl-2-phenylindene-1,1-dicarboxylate is sourced from PubChem (CID 11517510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).