propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate

C15H17NO2 — CID 95004841

IUPACpropan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
SMILESCC/C(=C(/C#N)C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-13(12-8-6-5-7-9-12)14(10-16)15(17)18-11(2)3/h5-9,11H,4H2,1-3H3/b14-13+
InChIKeyUPKLBZGVSBZIJF-BUHFOSPRSA-N
MW243.31 g/mol
LogP3.33
Rot. Bonds4

About propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate

propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate (PubChem CID 95004841) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
PubChem CID95004841
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namepropan-2-yl (E)-2-cyano-3-phenylpent-2-enoate
SMILESCC/C(=C(/C#N)C(=O)OC(C)C)c1ccccc1
InChIInChI=1S/C15H17NO2/c1-4-13(12-8-6-5-7-9-12)14(10-16)15(17)18-11(2)3/h5-9,11H,4H2,1-3H3/b14-13+
InChIKeyUPKLBZGVSBZIJF-BUHFOSPRSA-N
XLogP3.33
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

propyl 3-amino-2-cyano-3-phenylprop-2-enoate
CID 141484853
(E)-2-benzoyl-3-methylpent-2-enenitrile
CID 13227884
butyl 2-cyano-3-(4-methoxyphenyl)pent-2-enoate
CID 90282550
methyl 2,6,6-tricyano-3-methylsulfanyl-5-phenylhexa-2,5-dienoate
CID 5177083
chloro 2-methyl-3-phenylpent-2-enoate
CID 174505232
ethyl (Z)-2-cyano-3-(methylamino)-3-phenylprop-2-enoate
CID 10823341
2-cyano-3,3-diphenylprop-2-enoic acid;ethyl 2-cyano-3,3-diphenylprop-2-enoate
CID 157233929
propan-2-yl 2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 3388986
ethyl 2-cyano-4-hydroxy-3,4-diphenylbut-2-enoate
CID 71369946
propan-2-yl (Z)-2-cyano-3-(2-ethoxyphenyl)prop-2-enoate
CID 23007455
2-benzhydrylidene-3-oxobutanenitrile;ethane;2-methanidylbutane;tungsten(2+)
CID 158682313
ethyl (E)-2-methyl-3-phenylpent-2-enoate
CID 11310524

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate?
The IUPAC name of propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate (CID 95004841) is propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate.
What is the SMILES notation for propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate?
The canonical SMILES for propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate is CC/C(=C(/C#N)C(=O)OC(C)C)c1ccccc1.
What is the InChIKey of propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate?
The InChIKey is UPKLBZGVSBZIJF-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H17NO2/c1-4-13(12-8-6-5-7-9-12)14(10-16)15(17)18-11(2)3/h5-9,11H,4H2,1-3H3/b14-13+.
What are the key properties of propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate?
propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate has a molecular weight of 243.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-2-cyano-3-phenylpent-2-enoate is sourced from PubChem (CID 95004841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).