2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile

C18H14N2O2 — CID 3458748

IUPAC2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C18H14N2O2/c19-13-15(14-20)12-16-6-4-5-9-18(16)22-11-10-21-17-7-2-1-3-8-17/h1-9,12H,10-11H2
InChIKeyLWRHTAFMNBBMGF-UHFFFAOYSA-N
MW290.32 g/mol
LogP3.57
Rot. Bonds6

About 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile

2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile (PubChem CID 3458748) has the molecular formula C18H14N2O2 and a molecular weight of 290.32 g/mol. Its IUPAC name is 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
PubChem CID3458748
Molecular FormulaC18H14N2O2
Molecular Weight290.32 g/mol
Exact Mass290.11
IUPAC Name2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1ccccc1OCCOc1ccccc1
InChIInChI=1S/C18H14N2O2/c19-13-15(14-20)12-16-6-4-5-9-18(16)22-11-10-21-17-7-2-1-3-8-17/h1-9,12H,10-11H2
InChIKeyLWRHTAFMNBBMGF-UHFFFAOYSA-N
XLogP3.57
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 53.57
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-(3-methylphenoxy)ethoxy]phenyl]methylidene]propanedinitrile
CID 3141927
2-cyano-3-[2-[2-(4-propylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20992705
2-cyano-3-[2-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20984483
(E)-3-[2-[4-[2-[(E)-2-carboxy-2-cyanoethenyl]phenoxy]butoxy]phenyl]-2-cyanoprop-2-enoic acid
CID 102013525
2-[(2-butan-2-yloxyphenyl)methylidene]propanedinitrile
CID 5074532
2-cyano-3-[2-[2-[2-(4-methylphenoxy)ethoxy]ethoxy]phenyl]prop-2-enamide
CID 2891310
2-(3-phenoxypropoxy)benzaldehyde
CID 60665355
2-[(2-hydroxyphenyl)methylidene]propanedinitrile
CID 23409
(E)-3-[3-methoxy-4-(2-phenoxyethoxy)phenyl]-2-phenylprop-2-enenitrile
CID 7126688
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831
2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 3287238
(Z)-2-cyano-3-[2-[2-(3,4-dimethylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 7317517

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile (CID 3458748) is 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1ccccc1OCCOc1ccccc1.
What is the InChIKey of 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is LWRHTAFMNBBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O2/c19-13-15(14-20)12-16-6-4-5-9-18(16)22-11-10-21-17-7-2-1-3-8-17/h1-9,12H,10-11H2.
What are the key properties of 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile?
2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 290.32 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-phenoxyethoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 3458748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).