diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate

C25H28O4Se2 — CID 15724414

IUPACdiethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\[Se]c2ccccc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C25H28O4Se2/c1-3-28-23(26)25(24(27)29-4-2)15-19(17-30-21-11-7-5-8-12-21)20(16-25)18-31-22-13-9-6-10-14-22/h5-14,17,20H,3-4,15-16,18H2,1-2H3/b19-17+
InChIKeyNTZVFACQMMBHDV-HTXNQAPBSA-N
MW550.42 g/mol
LogP2.87
Rot. Bonds9

About diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate

diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate (PubChem CID 15724414) has the molecular formula C25H28O4Se2 and a molecular weight of 550.42 g/mol. Its IUPAC name is diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate
PubChem CID15724414
Molecular FormulaC25H28O4Se2
Molecular Weight550.42 g/mol
Exact Mass552.03
IUPAC Namediethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C/C(=C\[Se]c2ccccc2)C(C[Se]c2ccccc2)C1
InChIInChI=1S/C25H28O4Se2/c1-3-28-23(26)25(24(27)29-4-2)15-19(17-30-21-11-7-5-8-12-21)20(16-25)18-31-22-13-9-6-10-14-22/h5-14,17,20H,3-4,15-16,18H2,1-2H3/b19-17+
InChIKeyNTZVFACQMMBHDV-HTXNQAPBSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.42
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate?
The IUPAC name of diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate (CID 15724414) is diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate.
What is the SMILES notation for diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate?
The canonical SMILES for diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C/C(=C\[Se]c2ccccc2)C(C[Se]c2ccccc2)C1.
What is the InChIKey of diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate?
The InChIKey is NTZVFACQMMBHDV-HTXNQAPBSA-N. The full InChI is InChI=1S/C25H28O4Se2/c1-3-28-23(26)25(24(27)29-4-2)15-19(17-30-21-11-7-5-8-12-21)20(16-25)18-31-22-13-9-6-10-14-22/h5-14,17,20H,3-4,15-16,18H2,1-2H3/b19-17+.
What are the key properties of diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate?
diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate has a molecular weight of 550.42 g/mol, XLogP of 2.87, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4E)-3-(phenylselanylmethyl)-4-(phenylselanylmethylidene)cyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 15724414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).