4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile

C22H20N2O — CID 66735268

IUPAC4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile
SMILESC=CCc1cc(C#N)ccc1COCc1ccc(C#N)cc1CC=C
InChIInChI=1S/C22H20N2O/c1-3-5-19-11-17(13-23)7-9-21(19)15-25-16-22-10-8-18(14-24)12-20(22)6-4-2/h3-4,7-12H,1-2,5-6,15-16H2
InChIKeyCIHZLPLNNLGSHG-UHFFFAOYSA-N
MW328.42 g/mol
LogP4.60
Rot. Bonds8

About 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile

4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile (PubChem CID 66735268) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile.

Molecular Properties

Compound Name4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile
PubChem CID66735268
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile
SMILESC=CCc1cc(C#N)ccc1COCc1ccc(C#N)cc1CC=C
InChIInChI=1S/C22H20N2O/c1-3-5-19-11-17(13-23)7-9-21(19)15-25-16-22-10-8-18(14-24)12-20(22)6-4-2/h3-4,7-12H,1-2,5-6,15-16H2
InChIKeyCIHZLPLNNLGSHG-UHFFFAOYSA-N
XLogP4.60
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile?
The IUPAC name of 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile (CID 66735268) is 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile.
What is the SMILES notation for 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile?
The canonical SMILES for 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile is C=CCc1cc(C#N)ccc1COCc1ccc(C#N)cc1CC=C.
What is the InChIKey of 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile?
The InChIKey is CIHZLPLNNLGSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-3-5-19-11-17(13-23)7-9-21(19)15-25-16-22-10-8-18(14-24)12-20(22)6-4-2/h3-4,7-12H,1-2,5-6,15-16H2.
What are the key properties of 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile?
4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile has a molecular weight of 328.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-prop-2-enylphenyl)methoxymethyl]-3-prop-2-enylbenzonitrile is sourced from PubChem (CID 66735268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).