dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate

C29H23F3O5 — CID 141496444

IUPACdibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESO=Cc1ccc(C2C=C(C(F)(F)F)CC2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H23F3O5/c30-29(31,32)24-15-25(23-13-11-20(17-33)12-14-23)28(16-24,26(34)36-18-21-7-3-1-4-8-21)27(35)37-19-22-9-5-2-6-10-22/h1-15,17,25H,16,18-19H2
InChIKeyAIYBZRMVFVTRER-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.95
Rot. Bonds8

About dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate

dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate (PubChem CID 141496444) has the molecular formula C29H23F3O5 and a molecular weight of 508.49 g/mol. Its IUPAC name is dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate
PubChem CID141496444
Molecular FormulaC29H23F3O5
Molecular Weight508.49 g/mol
Exact Mass508.15
IUPAC Namedibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate
SMILESO=Cc1ccc(C2C=C(C(F)(F)F)CC2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C29H23F3O5/c30-29(31,32)24-15-25(23-13-11-20(17-33)12-14-23)28(16-24,26(34)36-18-21-7-3-1-4-8-21)27(35)37-19-22-9-5-2-6-10-22/h1-15,17,25H,16,18-19H2
InChIKeyAIYBZRMVFVTRER-UHFFFAOYSA-N
XLogP5.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate?
The IUPAC name of dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate (CID 141496444) is dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate.
What is the SMILES notation for dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate?
The canonical SMILES for dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate is O=Cc1ccc(C2C=C(C(F)(F)F)CC2(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate?
The InChIKey is AIYBZRMVFVTRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3O5/c30-29(31,32)24-15-25(23-13-11-20(17-33)12-14-23)28(16-24,26(34)36-18-21-7-3-1-4-8-21)27(35)37-19-22-9-5-2-6-10-22/h1-15,17,25H,16,18-19H2.
What are the key properties of dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate?
dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate has a molecular weight of 508.49 g/mol, XLogP of 5.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-(4-formylphenyl)-4-(trifluoromethyl)cyclopent-3-ene-1,1-dicarboxylate is sourced from PubChem (CID 141496444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).