2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile

C22H14N4O4 — CID 10739616

IUPAC2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)cc(-c2cc(C=C(C#N)C#N)cc(OC)c2O)c1O
InChIInChI=1S/C22H14N4O4/c1-29-19-7-13(3-15(9-23)10-24)5-17(21(19)27)18-6-14(4-16(11-25)12-26)8-20(30-2)22(18)28/h3-8,27-28H,1-2H3
InChIKeyWWGYFDPJLPRUAS-UHFFFAOYSA-N
MW398.38 g/mol
LogP3.64
Rot. Bonds5

About 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile

2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile (PubChem CID 10739616) has the molecular formula C22H14N4O4 and a molecular weight of 398.38 g/mol. Its IUPAC name is 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
PubChem CID10739616
Molecular FormulaC22H14N4O4
Molecular Weight398.38 g/mol
Exact Mass398.10
IUPAC Name2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile
SMILESCOc1cc(C=C(C#N)C#N)cc(-c2cc(C=C(C#N)C#N)cc(OC)c2O)c1O
InChIInChI=1S/C22H14N4O4/c1-29-19-7-13(3-15(9-23)10-24)5-17(21(19)27)18-6-14(4-16(11-25)12-26)8-20(30-2)22(18)28/h3-8,27-28H,1-2H3
InChIKeyWWGYFDPJLPRUAS-UHFFFAOYSA-N
XLogP3.64
TPSA154.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 53.64
H-Bond Donors ≤ 52
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'}

Analyze 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3,5-dimethoxy-4-prop-1-en-2-ylphenyl)methylidene]propanedinitrile
CID 88766996
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
2-[(3-methoxy-4-methylsulfanylphenyl)methylidene]propanedinitrile
CID 47474991
2-[[4-(2-ethenoxyethoxy)-3,5-dimethoxyphenyl]methylidene]propanedinitrile
CID 102063982
2-[[4-(1-hydroxyethyl)-3-methoxyphenyl]methylidene]propanedinitrile
CID 89208236
2-[(3-iodo-4-methoxyphenyl)methylidene]propanedinitrile
CID 21208866
(E)-3-[4-hydroxy-3-[2-hydroxy-3-methoxy-5-[(E)-3-oxoprop-1-enyl]phenyl]-5-methoxyphenyl]prop-2-enal
CID 14302930
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
2-[(3-tert-butyl-4-methoxyphenyl)methylidene]propanedinitrile
CID 4191127
2-[(4-methoxyphenyl)methylidene]propanedinitrile
CID 2063
4-[2-(4-hydroxy-3,5-dimethoxyphenyl)ethenyl]-2,6-dimethoxyphenol
CID 71361751
(E)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyanoprop-2-enethioamide
CID 137071174

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile (CID 10739616) is 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile is COc1cc(C=C(C#N)C#N)cc(-c2cc(C=C(C#N)C#N)cc(OC)c2O)c1O.
What is the InChIKey of 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile?
The InChIKey is WWGYFDPJLPRUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O4/c1-29-19-7-13(3-15(9-23)10-24)5-17(21(19)27)18-6-14(4-16(11-25)12-26)8-20(30-2)22(18)28/h3-8,27-28H,1-2H3.
What are the key properties of 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile?
2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile has a molecular weight of 398.38 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(2,2-dicyanoethenyl)-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]methylidene]propanedinitrile is sourced from PubChem (CID 10739616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).