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

C19H16N2O2 — CID 3141927

IUPAC2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
SMILESCc1cccc(OCCOc2ccccc2C=C(C#N)C#N)c1
InChIInChI=1S/C19H16N2O2/c1-15-5-4-7-18(11-15)22-9-10-23-19-8-3-2-6-17(19)12-16(13-20)14-21/h2-8,11-12H,9-10H2,1H3
InChIKeyHLTQBLGTOSKQQZ-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.88
Rot. Bonds6

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

2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile (PubChem CID 3141927) has the molecular formula C19H16N2O2 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
PubChem CID3141927
Molecular FormulaC19H16N2O2
Molecular Weight304.35 g/mol
Exact Mass304.12
IUPAC Name2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
SMILESCc1cccc(OCCOc2ccccc2C=C(C#N)C#N)c1
InChIInChI=1S/C19H16N2O2/c1-15-5-4-7-18(11-15)22-9-10-23-19-8-3-2-6-17(19)12-16(13-20)14-21/h2-8,11-12H,9-10H2,1H3
InChIKeyHLTQBLGTOSKQQZ-UHFFFAOYSA-N
XLogP3.88
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
CID 3458748
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 3656313
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
ethyl (E)-2-cyano-3-[2-[2-(3-methylphenoxy)ethoxy]-5-nitrophenyl]prop-2-enoate
CID 6520480
(Z)-3-[4-[2-(3-methylphenoxy)ethoxy]phenyl]-2-phenylprop-2-enoic acid
CID 20984698
2-cyano-N-[2-[2-[2-(3-methylphenoxy)ethoxy]phenyl]ethyl]acetamide
CID 20984576
2-[4-[2-(3-methylphenoxy)ethoxy]phenyl]acetonitrile
CID 43243670
4-[4-[2-(3-methylphenoxy)ethoxy]phenyl]benzonitrile
CID 7670232
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile (CID 3141927) is 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile is Cc1cccc(OCCOc2ccccc2C=C(C#N)C#N)c1.
What is the InChIKey of 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile?
The InChIKey is HLTQBLGTOSKQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O2/c1-15-5-4-7-18(11-15)22-9-10-23-19-8-3-2-6-17(19)12-16(13-20)14-21/h2-8,11-12H,9-10H2,1H3.
What are the key properties of 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile?
2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile has a molecular weight of 304.35 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 3141927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).