(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile

C16H16FN — CID 144726191

IUPAC(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile
SMILESC=C(/C(C#N)=C\C(C)=C/C)c1ccc(F)c(C)c1
InChIInChI=1S/C16H16FN/c1-5-11(2)8-15(10-18)13(4)14-6-7-16(17)12(3)9-14/h5-9H,4H2,1-3H3/b11-5-,15-8-
InChIKeyDUHWSGKBEDDDQP-QIMVMEPOSA-N
MW241.31 g/mol
LogP4.56
Rot. Bonds3

About (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile

(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile (PubChem CID 144726191) has the molecular formula C16H16FN and a molecular weight of 241.31 g/mol. Its IUPAC name is (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile
PubChem CID144726191
Molecular FormulaC16H16FN
Molecular Weight241.31 g/mol
Exact Mass241.13
IUPAC Name(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile
SMILESC=C(/C(C#N)=C\C(C)=C/C)c1ccc(F)c(C)c1
InChIInChI=1S/C16H16FN/c1-5-11(2)8-15(10-18)13(4)14-6-7-16(17)12(3)9-14/h5-9H,4H2,1-3H3/b11-5-,15-8-
InChIKeyDUHWSGKBEDDDQP-QIMVMEPOSA-N
XLogP4.56
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile?
The IUPAC name of (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile (CID 144726191) is (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile.
What is the SMILES notation for (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile?
The canonical SMILES for (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile is C=C(/C(C#N)=C\C(C)=C/C)c1ccc(F)c(C)c1.
What is the InChIKey of (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile?
The InChIKey is DUHWSGKBEDDDQP-QIMVMEPOSA-N. The full InChI is InChI=1S/C16H16FN/c1-5-11(2)8-15(10-18)13(4)14-6-7-16(17)12(3)9-14/h5-9H,4H2,1-3H3/b11-5-,15-8-.
What are the key properties of (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile?
(2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile has a molecular weight of 241.31 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-[1-(4-fluoro-3-methylphenyl)ethenyl]-4-methylhexa-2,4-dienenitrile is sourced from PubChem (CID 144726191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).