2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile

C16H18N2O2 — CID 49311619

IUPAC2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1OCCC(C)C
InChIInChI=1S/C16H18N2O2/c1-12(2)6-7-20-16-9-13(4-5-15(16)19-3)8-14(10-17)11-18/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyBENNROCZSLDXIV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.55
Rot. Bonds6

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

2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile (PubChem CID 49311619) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
PubChem CID49311619
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
SMILESCOc1ccc(C=C(C#N)C#N)cc1OCCC(C)C
InChIInChI=1S/C16H18N2O2/c1-12(2)6-7-20-16-9-13(4-5-15(16)19-3)8-14(10-17)11-18/h4-5,8-9,12H,6-7H2,1-3H3
InChIKeyBENNROCZSLDXIV-UHFFFAOYSA-N
XLogP3.55
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
(E)-2-cyano-3-[3-methoxy-4-(3-methylbutoxy)phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7972171
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
propan-2-yl (Z)-2-cyano-3-(4-methoxy-3-propoxyphenyl)prop-2-enoate
CID 51167124
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
2-[[4-methoxy-3-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 9185113
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
CID 50884372
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
2-[[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]methylidene]propanedinitrile
CID 4778584
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[[4-[13-[4-(2-cyano-4-methyl-3-oxopent-1-enyl)-2-methoxyphenoxy]tridecoxy]-3-methoxyphenyl]methylidene]-4-methyl-3-oxopentanenitrile
CID 139830815

Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile (CID 49311619) is 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile is COc1ccc(C=C(C#N)C#N)cc1OCCC(C)C.
What is the InChIKey of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile?
The InChIKey is BENNROCZSLDXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12(2)6-7-20-16-9-13(4-5-15(16)19-3)8-14(10-17)11-18/h4-5,8-9,12H,6-7H2,1-3H3.
What are the key properties of 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile?
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile has a molecular weight of 270.33 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 49311619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).