diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate

C25H26O5 — CID 10692717

IUPACdiethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/C=C/c2ccccc2)COC1c1ccccc1
InChIInChI=1S/C25H26O5/c1-3-28-23(26)25(24(27)29-4-2)21(17-11-14-19-12-7-5-8-13-19)18-30-22(25)20-15-9-6-10-16-20/h5-17,22H,3-4,18H2,1-2H3/b14-11+,21-17+
InChIKeySOEJVEGDQIGSNX-LXEVMVDZSA-N
MW406.48 g/mol
LogP4.51
Rot. Bonds7

About diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate

diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate (PubChem CID 10692717) has the molecular formula C25H26O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate
PubChem CID10692717
Molecular FormulaC25H26O5
Molecular Weight406.48 g/mol
Exact Mass406.18
IUPAC Namediethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/C=C/c2ccccc2)COC1c1ccccc1
InChIInChI=1S/C25H26O5/c1-3-28-23(26)25(24(27)29-4-2)21(17-11-14-19-12-7-5-8-13-19)18-30-22(25)20-15-9-6-10-16-20/h5-17,22H,3-4,18H2,1-2H3/b14-11+,21-17+
InChIKeySOEJVEGDQIGSNX-LXEVMVDZSA-N
XLogP4.51
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate (CID 10692717) is diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/C=C/c2ccccc2)COC1c1ccccc1.
What is the InChIKey of diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate?
The InChIKey is SOEJVEGDQIGSNX-LXEVMVDZSA-N. The full InChI is InChI=1S/C25H26O5/c1-3-28-23(26)25(24(27)29-4-2)21(17-11-14-19-12-7-5-8-13-19)18-30-22(25)20-15-9-6-10-16-20/h5-17,22H,3-4,18H2,1-2H3/b14-11+,21-17+.
What are the key properties of diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate?
diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate has a molecular weight of 406.48 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4Z)-2-phenyl-4-[(E)-3-phenylprop-2-enylidene]oxolane-3,3-dicarboxylate is sourced from PubChem (CID 10692717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).