(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile

C21H15N3 — CID 154933396

IUPAC(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile
SMILESC/C(C#N)=C(\C#N)c1cccc(C/C=C(\C#N)c2ccccc2)c1
InChIInChI=1S/C21H15N3/c1-16(13-22)21(15-24)19-9-5-6-17(12-19)10-11-20(14-23)18-7-3-2-4-8-18/h2-9,11-12H,10H2,1H3/b20-11+,21-16-
InChIKeyZBMLLLPWHIUMLB-NFKIQIPZSA-N
MW309.37 g/mol
LogP4.66
Rot. Bonds4

About (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile

(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile (PubChem CID 154933396) has the molecular formula C21H15N3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile
PubChem CID154933396
Molecular FormulaC21H15N3
Molecular Weight309.37 g/mol
Exact Mass309.13
IUPAC Name(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile
SMILESC/C(C#N)=C(\C#N)c1cccc(C/C=C(\C#N)c2ccccc2)c1
InChIInChI=1S/C21H15N3/c1-16(13-22)21(15-24)19-9-5-6-17(12-19)10-11-20(14-23)18-7-3-2-4-8-18/h2-9,11-12H,10H2,1H3/b20-11+,21-16-
InChIKeyZBMLLLPWHIUMLB-NFKIQIPZSA-N
XLogP4.66
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile?
The IUPAC name of (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile (CID 154933396) is (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile.
What is the SMILES notation for (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile?
The canonical SMILES for (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile is C/C(C#N)=C(\C#N)c1cccc(C/C=C(\C#N)c2ccccc2)c1.
What is the InChIKey of (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile?
The InChIKey is ZBMLLLPWHIUMLB-NFKIQIPZSA-N. The full InChI is InChI=1S/C21H15N3/c1-16(13-22)21(15-24)19-9-5-6-17(12-19)10-11-20(14-23)18-7-3-2-4-8-18/h2-9,11-12H,10H2,1H3/b20-11+,21-16-.
What are the key properties of (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile?
(E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile has a molecular weight of 309.37 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[(Z)-3-cyano-3-phenylprop-2-enyl]phenyl]-3-methylbut-2-enedinitrile is sourced from PubChem (CID 154933396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).