4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile

C22H19NO — CID 177402795

IUPAC4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile
SMILESCc1ccc(/C=C/COCc2cc(C#N)cc3ccccc23)cc1
InChIInChI=1S/C22H19NO/c1-17-8-10-18(11-9-17)5-4-12-24-16-21-14-19(15-23)13-20-6-2-3-7-22(20)21/h2-11,13-14H,12,16H2,1H3/b5-4+
InChIKeyRFLOJQFNVKOHBX-SNAWJCMRSA-N
MW313.40 g/mol
LogP5.25
Rot. Bonds5

About 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile

4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile (PubChem CID 177402795) has the molecular formula C22H19NO and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile
PubChem CID177402795
Molecular FormulaC22H19NO
Molecular Weight313.40 g/mol
Exact Mass313.15
IUPAC Name4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile
SMILESCc1ccc(/C=C/COCc2cc(C#N)cc3ccccc23)cc1
InChIInChI=1S/C22H19NO/c1-17-8-10-18(11-9-17)5-4-12-24-16-21-14-19(15-23)13-20-6-2-3-7-22(20)21/h2-11,13-14H,12,16H2,1H3/b5-4+
InChIKeyRFLOJQFNVKOHBX-SNAWJCMRSA-N
XLogP5.25
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.40
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalene
CID 142146166
2-[[(E)-3-phenylprop-2-enoxy]methyl]benzonitrile
CID 43128816
4-[(E)-2-anthracen-9-ylethenyl]benzonitrile
CID 5378650
1,3,5-tris[[(E)-3-phenylprop-2-enoxy]methyl]benzene
CID 15531172
N-methyl-N-[(E)-3-(4-methylphenyl)prop-2-enyl]naphthalen-1-amine;hydrochloride
CID 141457473
4-bromonaphthalene-2-carbonitrile
CID 53485698
5-(4-methylphenyl)pent-4-enenitrile
CID 174636399
4-[2-[(2,4-dimethylphenyl)methyl]-1-oxoisoquinolin-3-yl]benzonitrile
CID 66884651
3-[(E)-3-phenylprop-2-enoxy]propanenitrile
CID 43128812
4-formylnaphthalene-2-carbonitrile
CID 86010099
4-methylbenzonitrile;[(E)-prop-1-enyl]benzene;1,4-xylene
CID 143368979
4-[1-(4-cyanophenyl)-3-methylnaphthalen-2-yl]benzonitrile
CID 122383144

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile?
The IUPAC name of 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile (CID 177402795) is 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile.
What is the SMILES notation for 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile?
The canonical SMILES for 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile is Cc1ccc(/C=C/COCc2cc(C#N)cc3ccccc23)cc1.
What is the InChIKey of 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile?
The InChIKey is RFLOJQFNVKOHBX-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19NO/c1-17-8-10-18(11-9-17)5-4-12-24-16-21-14-19(15-23)13-20-6-2-3-7-22(20)21/h2-11,13-14H,12,16H2,1H3/b5-4+.
What are the key properties of 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile?
4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile has a molecular weight of 313.40 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(4-methylphenyl)prop-2-enoxy]methyl]naphthalene-2-carbonitrile is sourced from PubChem (CID 177402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).