diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate

C16H18F2O4Se — CID 12586996

IUPACdiethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)=C(F)F)C(=O)OCC
InChIInChI=1S/C16H18F2O4Se/c1-3-21-15(19)12(16(20)22-4-2)10-13(14(17)18)23-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyHCBCGHWRVZJDBC-UHFFFAOYSA-N
MW391.27 g/mol
LogP2.26
Rot. Bonds8

About diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate

diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate (PubChem CID 12586996) has the molecular formula C16H18F2O4Se and a molecular weight of 391.27 g/mol. Its IUPAC name is diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate
PubChem CID12586996
Molecular FormulaC16H18F2O4Se
Molecular Weight391.27 g/mol
Exact Mass392.03
IUPAC Namediethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate
SMILESCCOC(=O)C(CC([Se]c1ccccc1)=C(F)F)C(=O)OCC
InChIInChI=1S/C16H18F2O4Se/c1-3-21-15(19)12(16(20)22-4-2)10-13(14(17)18)23-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChIKeyHCBCGHWRVZJDBC-UHFFFAOYSA-N
XLogP2.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 52.26
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 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate?
The IUPAC name of diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate (CID 12586996) is diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate.
What is the SMILES notation for diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate?
The canonical SMILES for diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate is CCOC(=O)C(CC([Se]c1ccccc1)=C(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate?
The InChIKey is HCBCGHWRVZJDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2O4Se/c1-3-21-15(19)12(16(20)22-4-2)10-13(14(17)18)23-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3.
What are the key properties of diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate?
diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate has a molecular weight of 391.27 g/mol, XLogP of 2.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3-difluoro-2-phenylselanylprop-2-enyl)propanedioate is sourced from PubChem (CID 12586996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).