2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile

C17H12N2O — CID 155550011

IUPAC2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile
SMILESCc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C17H12N2O/c1-13-5-7-16(8-6-13)20-17-4-2-3-14(10-17)9-15(11-18)12-19/h2-10H,1H3
InChIKeyHMSQGYMYWCPQMD-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.22
Rot. Bonds3

About 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile

2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile (PubChem CID 155550011) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile
PubChem CID155550011
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile
SMILESCc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1
InChIInChI=1S/C17H12N2O/c1-13-5-7-16(8-6-13)20-17-4-2-3-14(10-17)9-15(11-18)12-19/h2-10H,1H3
InChIKeyHMSQGYMYWCPQMD-UHFFFAOYSA-N
XLogP4.22
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3-pentoxyphenyl)methylidene]propanedinitrile
CID 83476785
2-cyano-3-(3-phenoxyphenyl)prop-2-enamide
CID 3559677
(Z)-2-(6-methoxy-1H-benzimidazol-2-yl)-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 126396585
(E)-2-benzoyl-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 110191204
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
(Z)-2,3-bis(3-methoxyphenyl)prop-2-enenitrile
CID 10945343
(4-methylphenyl) 4-(2,2-dicyanoethenyl)benzoate
CID 59945006
4-methyl-N-[(3-phenoxyphenyl)methylideneamino]aniline;hydrochloride
CID 73242918
(E)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(3-phenoxyphenyl)prop-2-enenitrile
CID 5334014
1-methyl-4-(4-methylphenoxy)benzene;1,3-xylene;1,4-xylene
CID 159470463
4-[3-[4-(4-methylphenoxy)phenoxy]phenoxy]aniline
CID 174332616
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile (CID 155550011) is 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile is Cc1ccc(Oc2cccc(C=C(C#N)C#N)c2)cc1.
What is the InChIKey of 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is HMSQGYMYWCPQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c1-13-5-7-16(8-6-13)20-17-4-2-3-14(10-17)9-15(11-18)12-19/h2-10H,1H3.
What are the key properties of 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile?
2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 260.30 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-methylphenoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 155550011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).