diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate

C24H23F3O5 — CID 10503622

IUPACdiethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(C(F)(F)F)c2)COC1c1ccccc1
InChIInChI=1S/C24H23F3O5/c1-3-30-21(28)23(22(29)31-4-2)19(15-32-20(23)17-10-6-5-7-11-17)14-16-9-8-12-18(13-16)24(25,26)27/h5-14,20H,3-4,15H2,1-2H3/b19-14+
InChIKeySDUKFPZZMQZUPD-XMHGGMMESA-N
MW448.44 g/mol
LogP4.97
Rot. Bonds6

About diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate

diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate (PubChem CID 10503622) has the molecular formula C24H23F3O5 and a molecular weight of 448.44 g/mol. Its IUPAC name is diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate
PubChem CID10503622
Molecular FormulaC24H23F3O5
Molecular Weight448.44 g/mol
Exact Mass448.15
IUPAC Namediethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(C(F)(F)F)c2)COC1c1ccccc1
InChIInChI=1S/C24H23F3O5/c1-3-30-21(28)23(22(29)31-4-2)19(15-32-20(23)17-10-6-5-7-11-17)14-16-9-8-12-18(13-16)24(25,26)27/h5-14,20H,3-4,15H2,1-2H3/b19-14+
InChIKeySDUKFPZZMQZUPD-XMHGGMMESA-N
XLogP4.97
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.97
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-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate (CID 10503622) is diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)/C(=C/c2cccc(C(F)(F)F)c2)COC1c1ccccc1.
What is the InChIKey of diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate?
The InChIKey is SDUKFPZZMQZUPD-XMHGGMMESA-N. The full InChI is InChI=1S/C24H23F3O5/c1-3-30-21(28)23(22(29)31-4-2)19(15-32-20(23)17-10-6-5-7-11-17)14-16-9-8-12-18(13-16)24(25,26)27/h5-14,20H,3-4,15H2,1-2H3/b19-14+.
What are the key properties of diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate?
diethyl (4Z)-2-phenyl-4-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate has a molecular weight of 448.44 g/mol, XLogP of 4.97, 6 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-[[3-(trifluoromethyl)phenyl]methylidene]oxolane-3,3-dicarboxylate is sourced from PubChem (CID 10503622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).