(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

C17H15NO — CID 6185484

IUPAC(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccccc2/C=C/C#N)cc1
InChIInChI=1S/C17H15NO/c1-14-8-10-15(11-9-14)13-19-17-7-3-2-5-16(17)6-4-12-18/h2-11H,13H2,1H3/b6-4+
InChIKeyPTDLMGXXUXWMOU-GQCTYLIASA-N
MW249.31 g/mol
LogP4.11
Rot. Bonds4

About (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile

(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (PubChem CID 6185484) has the molecular formula C17H15NO and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
PubChem CID6185484
Molecular FormulaC17H15NO
Molecular Weight249.31 g/mol
Exact Mass249.12
IUPAC Name(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile
SMILESCc1ccc(COc2ccccc2/C=C/C#N)cc1
InChIInChI=1S/C17H15NO/c1-14-8-10-15(11-9-14)13-19-17-7-3-2-5-16(17)6-4-12-18/h2-11H,13H2,1H3/b6-4+
InChIKeyPTDLMGXXUXWMOU-GQCTYLIASA-N
XLogP4.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The IUPAC name of (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile (CID 6185484) is (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is Cc1ccc(COc2ccccc2/C=C/C#N)cc1.
What is the InChIKey of (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
The InChIKey is PTDLMGXXUXWMOU-GQCTYLIASA-N. The full InChI is InChI=1S/C17H15NO/c1-14-8-10-15(11-9-14)13-19-17-7-3-2-5-16(17)6-4-12-18/h2-11H,13H2,1H3/b6-4+.
What are the key properties of (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile?
(E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile has a molecular weight of 249.31 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[(4-methylphenyl)methoxy]phenyl]prop-2-enenitrile is sourced from PubChem (CID 6185484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).