2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile

C19H22N2O8 — CID 163995247

IUPAC2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile
SMILESCCOc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(OC)=C(C#N)C#N
InChIInChI=1S/C19H22N2O8/c1-3-27-13-6-11(4-5-12(13)18(26-2)10(7-20)8-21)28-19-17(25)16(24)15(23)14(9-22)29-19/h4-6,14-17,19,22-25H,3,9H2,1-2H3
InChIKeyUECXLFYAWOFLAV-UHFFFAOYSA-N
MW406.39 g/mol
LogP-0.33
Rot. Bonds7

About 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile

2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile (PubChem CID 163995247) has the molecular formula C19H22N2O8 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile
PubChem CID163995247
Molecular FormulaC19H22N2O8
Molecular Weight406.39 g/mol
Exact Mass406.14
IUPAC Name2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile
SMILESCCOc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(OC)=C(C#N)C#N
InChIInChI=1S/C19H22N2O8/c1-3-27-13-6-11(4-5-12(13)18(26-2)10(7-20)8-21)28-19-17(25)16(24)15(23)14(9-22)29-19/h4-6,14-17,19,22-25H,3,9H2,1-2H3
InChIKeyUECXLFYAWOFLAV-UHFFFAOYSA-N
XLogP-0.33
TPSA165.42 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]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-[methoxy-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methylidene]propanedinitrile
CID 147428342
(3R,4S,5S,6R)-2-(3,4-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11695369
2-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 162908100
4-[2-methyl-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]benzonitrile
CID 10200932
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 2844791
2-(4-butoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 3830523
(2R,3R,4R,5R,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 1379856
(2S,3R,4R,5S,6S)-2-(3,4-dimethylphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7071601
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-hydroxy-4-pentan-3-ylphenoxy)oxane-3,4,5-triol
CID 23653938

Frequently Asked Questions

What is the IUPAC name of 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile?
The IUPAC name of 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile (CID 163995247) is 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile?
The canonical SMILES for 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile is CCOc1cc(OC2OC(CO)C(O)C(O)C2O)ccc1C(OC)=C(C#N)C#N.
What is the InChIKey of 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile?
The InChIKey is UECXLFYAWOFLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O8/c1-3-27-13-6-11(4-5-12(13)18(26-2)10(7-20)8-21)28-19-17(25)16(24)15(23)14(9-22)29-19/h4-6,14-17,19,22-25H,3,9H2,1-2H3.
What are the key properties of 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile?
2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile has a molecular weight of 406.39 g/mol, XLogP of -0.33, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-ethoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-methoxymethylidene]propanedinitrile is sourced from PubChem (CID 163995247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).