(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile

C17H14N2 — CID 142275586

IUPAC(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
SMILESC=CC(=C\C=C/C)/C(C#N)=C(\C#N)c1ccccc1
InChIInChI=1S/C17H14N2/c1-3-5-9-14(4-2)16(12-18)17(13-19)15-10-7-6-8-11-15/h3-11H,2H2,1H3/b5-3-,14-9+,17-16+
InChIKeyZPJKYFAWGUWQER-FFPDXBAOSA-N
MW246.31 g/mol
LogP4.18
Rot. Bonds4

About (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile

(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile (PubChem CID 142275586) has the molecular formula C17H14N2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile.

Molecular Properties

Compound Name(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
PubChem CID142275586
Molecular FormulaC17H14N2
Molecular Weight246.31 g/mol
Exact Mass246.12
IUPAC Name(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile
SMILESC=CC(=C\C=C/C)/C(C#N)=C(\C#N)c1ccccc1
InChIInChI=1S/C17H14N2/c1-3-5-9-14(4-2)16(12-18)17(13-19)15-10-7-6-8-11-15/h3-11H,2H2,1H3/b5-3-,14-9+,17-16+
InChIKeyZPJKYFAWGUWQER-FFPDXBAOSA-N
XLogP4.18
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1Z,3E,5Z)-3-ethenyl-1-phenylhepta-1,3,5-triene-1,2-dithiol
CID 145408406
(2E,4Z)-2-ethenyl-N-methyl-1-phenylhexa-2,4-dien-1-imine
CID 129227645
CID 177024832
CID 177024832
[(6E,8Z)-6-ethenyl-4-propyldeca-4,6,8-trien-5-yl]benzene
CID 142235568
prop-2-enyl (2Z,4E)-2-cyano-4-ethenyl-3-phenylhexa-2,4-dienoate
CID 162366369
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(1-phenylethylideneamino) (2E,4Z)-2-ethenylhexa-2,4-dienoate
CID 138565048
N'-[N-benzyl-C-[(3E,5Z)-hepta-1,3,5-trien-3-yl]carbonimidoyl]-N-methylidenebenzenecarboximidamide
CID 142515878
(2E,4E,6Z)-2-cyano-4-ethenyl-3-[(3E)-penta-1,3-dien-3-yl]octa-2,4,6-trienoyl chloride
CID 176964129
(3Z,5Z)-3-methylhepta-1,3,5-triene;toluene;1,4-xylene
CID 143762679
2-ethenyl-3-phenylbut-2-enenitrile
CID 91598563
(Z)-2,3-bis(4-methylphenyl)-3-phenylprop-2-enenitrile
CID 177384504

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile?
The IUPAC name of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile (CID 142275586) is (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile.
What is the SMILES notation for (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile?
The canonical SMILES for (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile is C=CC(=C\C=C/C)/C(C#N)=C(\C#N)c1ccccc1.
What is the InChIKey of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile?
The InChIKey is ZPJKYFAWGUWQER-FFPDXBAOSA-N. The full InChI is InChI=1S/C17H14N2/c1-3-5-9-14(4-2)16(12-18)17(13-19)15-10-7-6-8-11-15/h3-11H,2H2,1H3/b5-3-,14-9+,17-16+.
What are the key properties of (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile?
(E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile has a molecular weight of 246.31 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-3-phenylbut-2-enedinitrile is sourced from PubChem (CID 142275586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).