2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile

C25H20N4O5 — CID 73054725

IUPAC2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)c(-c2c(C=C(C#N)C#N)cc(OC)c(OC)c2OC)cc1OC
InChIInChI=1S/C25H20N4O5/c1-30-20-8-17(6-15(11-26)12-27)19(10-21(20)31-2)23-18(7-16(13-28)14-29)9-22(32-3)24(33-4)25(23)34-5/h6-10H,1-5H3
InChIKeyXNISPAQDCSYLKQ-UHFFFAOYSA-N
MW456.46 g/mol
LogP4.26
Rot. Bonds8

About 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile

2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile (PubChem CID 73054725) has the molecular formula C25H20N4O5 and a molecular weight of 456.46 g/mol. Its IUPAC name is 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile
PubChem CID73054725
Molecular FormulaC25H20N4O5
Molecular Weight456.46 g/mol
Exact Mass456.14
IUPAC Name2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)c(-c2c(C=C(C#N)C#N)cc(OC)c(OC)c2OC)cc1OC
InChIInChI=1S/C25H20N4O5/c1-30-20-8-17(6-15(11-26)12-27)19(10-21(20)31-2)23-18(7-16(13-28)14-29)9-22(32-3)24(33-4)25(23)34-5/h6-10H,1-5H3
InChIKeyXNISPAQDCSYLKQ-UHFFFAOYSA-N
XLogP4.26
TPSA141.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.46
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
CID 10739616
2-[(2-ethoxy-3-methoxyphenyl)methylidene]propanedinitrile
CID 19183771
[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium
CID 101028619
2-[(2-hydroxy-5-methoxyphenyl)methylidene]propanedinitrile
CID 45091628
2-[[4-[4-(2,2-dicyanoethenyl)-N-[4-(2,2-dicyanoethenyl)-3-methoxyphenyl]anilino]phenyl]methylidene]propanedinitrile
CID 24813706
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 102063982
[4-(2,2-dicyanoethenyl)phenyl] 2-bromo-3,4,5-trimethoxybenzoate
CID 19211332
2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
(Z)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enethioamide
CID 845659
1,2,3,4,5-pentafluoro-6-[4-(3,4,5-trimethoxyphenyl)-2-[2-(3,4,5-trimethoxyphenyl)ethynyl]but-1-en-3-ynyl]benzene
CID 156587898
1,2,3-trimethoxy-5-methyl-4-(2,3,4-trimethoxy-6-methylphenyl)benzene
CID 20758550

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile (CID 73054725) is 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)c(-c2c(C=C(C#N)C#N)cc(OC)c(OC)c2OC)cc1OC.
What is the InChIKey of 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile?
The InChIKey is XNISPAQDCSYLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O5/c1-30-20-8-17(6-15(11-26)12-27)19(10-21(20)31-2)23-18(7-16(13-28)14-29)9-22(32-3)24(33-4)25(23)34-5/h6-10H,1-5H3.
What are the key properties of 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile?
2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile has a molecular weight of 456.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[6-(2,2-dicyanoethenyl)-2,3,4-trimethoxyphenyl]-4,5-dimethoxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 73054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).