2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile

C26H20N2 — CID 74007189

IUPAC2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(C)cc1)c1ccc(C(C#N)=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C26H20N2/c1-19-4-8-21(9-5-19)16-25(18-27)23-12-14-24(15-13-23)26(28-3)17-22-10-6-20(2)7-11-22/h4-17H,1-2H3
InChIKeyOMWPKJUYTGIWOR-UHFFFAOYSA-N
MW360.46 g/mol
LogP6.79
Rot. Bonds4

About 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile

2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile (PubChem CID 74007189) has the molecular formula C26H20N2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
PubChem CID74007189
Molecular FormulaC26H20N2
Molecular Weight360.46 g/mol
Exact Mass360.16
IUPAC Name2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile
SMILES[C-]#[N+]C(=Cc1ccc(C)cc1)c1ccc(C(C#N)=Cc2ccc(C)cc2)cc1
InChIInChI=1S/C26H20N2/c1-19-4-8-21(9-5-19)16-25(18-27)23-12-14-24(15-13-23)26(28-3)17-22-10-6-20(2)7-11-22/h4-17H,1-2H3
InChIKeyOMWPKJUYTGIWOR-UHFFFAOYSA-N
XLogP6.79
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile (CID 74007189) is 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile is [C-]#[N+]C(=Cc1ccc(C)cc1)c1ccc(C(C#N)=Cc2ccc(C)cc2)cc1.
What is the InChIKey of 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is OMWPKJUYTGIWOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2/c1-19-4-8-21(9-5-19)16-25(18-27)23-12-14-24(15-13-23)26(28-3)17-22-10-6-20(2)7-11-22/h4-17H,1-2H3.
What are the key properties of 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile?
2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 360.46 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-isocyano-2-(4-methylphenyl)ethenyl]phenyl]-3-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 74007189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).