2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile

C16H16N2O4 — CID 102063982

IUPAC2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
SMILESC=COCCOc1c(OC)cc(C=C(C#N)C#N)cc1OC
InChIInChI=1S/C16H16N2O4/c1-4-21-5-6-22-16-14(19-2)8-12(9-15(16)20-3)7-13(10-17)11-18/h4,7-9H,1,5-6H2,2-3H3
InChIKeyNSYJXKLCNHMQKQ-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.67
Rot. Bonds8

About 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile

2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile (PubChem CID 102063982) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
PubChem CID102063982
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
SMILESC=COCCOc1c(OC)cc(C=C(C#N)C#N)cc1OC
InChIInChI=1S/C16H16N2O4/c1-4-21-5-6-22-16-14(19-2)8-12(9-15(16)20-3)7-13(10-17)11-18/h4,7-9H,1,5-6H2,2-3H3
InChIKeyNSYJXKLCNHMQKQ-UHFFFAOYSA-N
XLogP2.67
TPSA84.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
5-ethenyl-2-[6-(4-ethenyl-2,6-dimethoxyphenoxy)hexoxy]-1,3-dimethoxybenzene
CID 86096018
3-(3-bromo-4,5-dimethoxyphenyl)-2-(methoxymethyl)prop-2-enenitrile
CID 141352384
2-(2-methoxyethoxymethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54335821
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
methyl (Z)-2-cyano-3-[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]-4-(2-ethenoxyethoxy)phenyl]prop-2-enoate
CID 177483809
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
2-[[3,5-bis(ethenyl)phenyl]methylidene]propanedinitrile
CID 155672171
4-(2-ethenoxyethoxy)-1,2-dimethoxybenzene
CID 20722042
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile (CID 102063982) is 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile is C=COCCOc1c(OC)cc(C=C(C#N)C#N)cc1OC.
What is the InChIKey of 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile?
The InChIKey is NSYJXKLCNHMQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-4-21-5-6-22-16-14(19-2)8-12(9-15(16)20-3)7-13(10-17)11-18/h4,7-9H,1,5-6H2,2-3H3.
What are the key properties of 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile?
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile has a molecular weight of 300.31 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 102063982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).