2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile

C25H20N4O4 — CID 50884372

IUPAC2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCOc1ccc(C=C(C#N)C#N)cc1OCC
InChIInChI=1S/C25H20N4O4/c1-3-30-24-11-18(9-20(13-26)14-27)5-7-22(24)32-17-33-23-8-6-19(10-21(15-28)16-29)12-25(23)31-4-2/h5-12H,3-4,17H2,1-2H3
InChIKeyMQZDTLVMYGKQIY-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.76
Rot. Bonds10

About 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile

2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile (PubChem CID 50884372) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
PubChem CID50884372
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile
SMILESCCOc1cc(C=C(C#N)C#N)ccc1OCOc1ccc(C=C(C#N)C#N)cc1OCC
InChIInChI=1S/C25H20N4O4/c1-3-30-24-11-18(9-20(13-26)14-27)5-7-22(24)32-17-33-23-8-6-19(10-21(15-28)16-29)12-25(23)31-4-2/h5-12H,3-4,17H2,1-2H3
InChIKeyMQZDTLVMYGKQIY-UHFFFAOYSA-N
XLogP4.76
TPSA132.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]-N,N-dimethylacetamide
CID 2688413
2-[[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 23860977
[4-(2,2-dicyanoethenyl)-2-ethoxyphenyl] 4-methylbenzoate
CID 23798572
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
2-[[3-ethoxy-4-[(2-ethyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 46258224
(E)-2-cyano-3-[4-(cyanomethoxy)-3-ethoxyphenyl]prop-2-enoic acid
CID 50884425
2-[[4-methoxy-3-(3-methylbutoxy)phenyl]methylidene]propanedinitrile
CID 49311619
2-cyano-3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22681793
2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoic acid
CID 2793668
2-[4-(2,2-dicyanoethenyl)-2-methoxyphenoxy]acetamide
CID 4778390
3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile (CID 50884372) is 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile is CCOc1cc(C=C(C#N)C#N)ccc1OCOc1ccc(C=C(C#N)C#N)cc1OCC.
What is the InChIKey of 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile?
The InChIKey is MQZDTLVMYGKQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-3-30-24-11-18(9-20(13-26)14-27)5-7-22(24)32-17-33-23-8-6-19(10-21(15-28)16-29)12-25(23)31-4-2/h5-12H,3-4,17H2,1-2H3.
What are the key properties of 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile?
2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile has a molecular weight of 440.46 g/mol, XLogP of 4.76, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(2,2-dicyanoethenyl)-2-ethoxyphenoxy]methoxy]-3-ethoxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 50884372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).