Se-phenyl 2-ethoxy-4-phenylbutaneselenoate

C18H20O2Se — CID 11067999

IUPACSe-phenyl 2-ethoxy-4-phenylbutaneselenoate
SMILESCCOC(CCc1ccccc1)C(=O)[Se]c1ccccc1
InChIInChI=1S/C18H20O2Se/c1-2-20-17(14-13-15-9-5-3-6-10-15)18(19)21-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyYDVQJSYBCLJLBU-UHFFFAOYSA-N
MW347.32 g/mol
LogP2.58
Rot. Bonds8

About Se-phenyl 2-ethoxy-4-phenylbutaneselenoate

Se-phenyl 2-ethoxy-4-phenylbutaneselenoate (PubChem CID 11067999) has the molecular formula C18H20O2Se and a molecular weight of 347.32 g/mol. Its IUPAC name is Se-phenyl 2-ethoxy-4-phenylbutaneselenoate.

Molecular Properties

Compound NameSe-phenyl 2-ethoxy-4-phenylbutaneselenoate
PubChem CID11067999
Molecular FormulaC18H20O2Se
Molecular Weight347.32 g/mol
Exact Mass348.06
IUPAC NameSe-phenyl 2-ethoxy-4-phenylbutaneselenoate
SMILESCCOC(CCc1ccccc1)C(=O)[Se]c1ccccc1
InChIInChI=1S/C18H20O2Se/c1-2-20-17(14-13-15-9-5-3-6-10-15)18(19)21-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3
InChIKeyYDVQJSYBCLJLBU-UHFFFAOYSA-N
XLogP2.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 13191431
2-ethoxy-3-phenylpropanoic acid
CID 54403311
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
3-ethoxy-1-phenylpentan-2-one
CID 116707454
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
(1-ethoxy-3-phenylpropyl) prop-2-enoate
CID 118662658
2-methyl-4-phenylbutanoic acid
CID 66896591
2-ethyl-4-phenylbutanoic acid;hydrochloride
CID 174946521
2-methyl-1,4-diphenylbutan-1-one
CID 11413736
ethyl 4-phenyl-2-(propylamino)butanoate
CID 62880935

Frequently Asked Questions

What is the IUPAC name of Se-phenyl 2-ethoxy-4-phenylbutaneselenoate?
The IUPAC name of Se-phenyl 2-ethoxy-4-phenylbutaneselenoate (CID 11067999) is Se-phenyl 2-ethoxy-4-phenylbutaneselenoate.
What is the SMILES notation for Se-phenyl 2-ethoxy-4-phenylbutaneselenoate?
The canonical SMILES for Se-phenyl 2-ethoxy-4-phenylbutaneselenoate is CCOC(CCc1ccccc1)C(=O)[Se]c1ccccc1.
What is the InChIKey of Se-phenyl 2-ethoxy-4-phenylbutaneselenoate?
The InChIKey is YDVQJSYBCLJLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O2Se/c1-2-20-17(14-13-15-9-5-3-6-10-15)18(19)21-16-11-7-4-8-12-16/h3-12,17H,2,13-14H2,1H3.
What are the key properties of Se-phenyl 2-ethoxy-4-phenylbutaneselenoate?
Se-phenyl 2-ethoxy-4-phenylbutaneselenoate has a molecular weight of 347.32 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for Se-phenyl 2-ethoxy-4-phenylbutaneselenoate is sourced from PubChem (CID 11067999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).