prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate

C18H17NO2 — CID 162366369

IUPACprop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate
SMILESC=CCOC(=O)/C(C#N)=C(C(/C=C)=C/C)\c1ccccc1
InChIInChI=1S/C18H17NO2/c1-4-12-21-18(20)16(13-19)17(14(5-2)6-3)15-10-8-7-9-11-15/h4-11H,1-2,12H2,3H3/b14-6+,17-16-
InChIKeyPSFDXGMTZNCBOX-MTHJTQKCSA-N
MW279.34 g/mol
LogP3.83
Rot. Bonds6

About prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate

prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate (PubChem CID 162366369) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate.

Molecular Properties

Compound Nameprop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate
PubChem CID162366369
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Nameprop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate
SMILESC=CCOC(=O)/C(C#N)=C(C(/C=C)=C/C)\c1ccccc1
InChIInChI=1S/C18H17NO2/c1-4-12-21-18(20)16(13-19)17(14(5-2)6-3)15-10-8-7-9-11-15/h4-11H,1-2,12H2,3H3/b14-6+,17-16-
InChIKeyPSFDXGMTZNCBOX-MTHJTQKCSA-N
XLogP3.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate?
The IUPAC name of prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate (CID 162366369) is prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate.
What is the SMILES notation for prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate?
The canonical SMILES for prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate is C=CCOC(=O)/C(C#N)=C(C(/C=C)=C/C)\c1ccccc1.
What is the InChIKey of prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate?
The InChIKey is PSFDXGMTZNCBOX-MTHJTQKCSA-N. The full InChI is InChI=1S/C18H17NO2/c1-4-12-21-18(20)16(13-19)17(14(5-2)6-3)15-10-8-7-9-11-15/h4-11H,1-2,12H2,3H3/b14-6+,17-16-.
What are the key properties of prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate?
prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate has a molecular weight of 279.34 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate is sourced from PubChem (CID 162366369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).