phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate

C19H22O2Se — CID 141462539

IUPACphenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)O[Se]c2ccccc2)cc1
InChIInChI=1S/C19H22O2Se/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyCCSIGQPYBONETO-UHFFFAOYSA-N
MW361.34 g/mol
LogP3.48
Rot. Bonds6

About phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate

phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate (PubChem CID 141462539) has the molecular formula C19H22O2Se and a molecular weight of 361.34 g/mol. Its IUPAC name is phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate.

Molecular Properties

Compound Namephenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
PubChem CID141462539
Molecular FormulaC19H22O2Se
Molecular Weight361.34 g/mol
Exact Mass362.08
IUPAC Namephenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate
SMILESCC(C)Cc1ccc(C(C)C(=O)O[Se]c2ccccc2)cc1
InChIInChI=1S/C19H22O2Se/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3
InChIKeyCCSIGQPYBONETO-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 53.48
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

benzhydryl (2R)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 166440077
[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxymethyl (2S)-2-[4-(2-methylpropyl)phenyl]propanoate
CID 118682684
CID 175760114
CID 175760114
Ibuprofen (sodium)
CID 45052535
(2S)-2-amino-3-[(2S)-2-[4-(2-methylpropyl)phenyl]propanoyl]oxypropanoic acid
CID 67493555
2-(N-methylanilino)ethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 71558422
2-sulfanylethyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 10445655
1-carboxyoxypropyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563144
(1-carboxyoxy-2-methylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 166563136
S-phenyl (2R)-2-[4-(2-methylpropyl)phenyl]propanethioate
CID 102600745
3-hydroxybutyl 2-[4-(2-methylpropyl)phenyl]propanoate
CID 129318305
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] 2-[4-(2-methylpropyl)phenyl]propanoate
CID 118666387

Frequently Asked Questions

What is the IUPAC name of phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The IUPAC name of phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate (CID 141462539) is phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate.
What is the SMILES notation for phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The canonical SMILES for phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate is CC(C)Cc1ccc(C(C)C(=O)O[Se]c2ccccc2)cc1.
What is the InChIKey of phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate?
The InChIKey is CCSIGQPYBONETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O2Se/c1-14(2)13-16-9-11-17(12-10-16)15(3)19(20)21-22-18-7-5-4-6-8-18/h4-12,14-15H,13H2,1-3H3.
What are the key properties of phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate?
phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate has a molecular weight of 361.34 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylselanyl 2-[4-(2-methylpropyl)phenyl]propanoate is sourced from PubChem (CID 141462539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).