(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile

C18H17NO — CID 21374798

IUPAC(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C18H17NO/c1-13-4-6-15(7-5-13)17(12-19)11-16-8-9-18(20-3)10-14(16)2/h4-11H,1-3H3/b17-11-
InChIKeyJQRIBTPRLQPRRJ-BOPFTXTBSA-N
MW263.34 g/mol
LogP4.38
Rot. Bonds3

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

(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21374798) has the molecular formula C18H17NO and a molecular weight of 263.34 g/mol. Its IUPAC name is (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
PubChem CID21374798
Molecular FormulaC18H17NO
Molecular Weight263.34 g/mol
Exact Mass263.13
IUPAC Name(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(C)cc2)c(C)c1
InChIInChI=1S/C18H17NO/c1-13-4-6-15(7-5-13)17(12-19)11-16-8-9-18(20-3)10-14(16)2/h4-11H,1-3H3/b17-11-
InChIKeyJQRIBTPRLQPRRJ-BOPFTXTBSA-N
XLogP4.38
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-[4-[(Z)-1-cyano-2-(2,4-dimethoxyphenyl)ethenyl]phenyl]-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 6005345
2-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enenitrile
CID 2992626
(Z)-3-[4-[(Z)-2-cyano-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]ethenyl]-2,5-dimethoxyphenyl]-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]prop-2-enenitrile
CID 132967053
(E)-3-(2-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374748
(Z)-2-isocyano-3-(4-methoxy-2-methylphenyl)prop-2-enenitrile
CID 159435975
4-[(E)-1-cyano-2-(2,5-dimethoxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 22299248
2-(4-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 716077
(Z)-3-(3,5-dibromo-4-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 124652289
(2E,4E)-5-(4-methoxyphenyl)-2-(4-methylphenyl)penta-2,4-dienenitrile
CID 6341462
(E)-2-(4-methoxyphenyl)but-2-enedinitrile
CID 101444835
2-(4-methoxyphenyl)but-2-enedinitrile
CID 54310324
3-(4,5-dimethoxy-2-methylphenyl)-2-naphthalen-2-ylprop-2-enenitrile
CID 4282383

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile (CID 21374798) is (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccc(C)cc2)c(C)c1.
What is the InChIKey of (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
The InChIKey is JQRIBTPRLQPRRJ-BOPFTXTBSA-N. The full InChI is InChI=1S/C18H17NO/c1-13-4-6-15(7-5-13)17(12-19)11-16-8-9-18(20-3)10-14(16)2/h4-11H,1-3H3/b17-11-.
What are the key properties of (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile?
(E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 263.34 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxy-2-methylphenyl)-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21374798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).