ChemFOnt: Showing chemical card for (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid (CFc000142101)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:47 UTC

Chemfont ID

CFc000142101

Molecule Identification

Common Name

(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid

Definition

(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review very few articles have been published on (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2E,4E,9E)-10-(2H-1,3-Benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidate	Generator

Chemical Formula

C₂₁H₂₅NO₃

Average Molecular Weight

339.435

Monoisotopic Molecular Weight

339.183443669

IUPAC Name

(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid

Traditional Name

(2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC\C([H])=C(/[H])C1=CC2=C(OCO2)C=C1)=C(\[H])/C(/[H])=C(\[H])C(O)=NCC(C)=C

InChI Identifier

InChI=1S/C21H25NO3/c1-17(2)15-22-21(23)11-9-7-5-3-4-6-8-10-18-12-13-19-20(14-18)25-16-24-19/h5,7-14H,1,3-4,6,15-16H2,2H3,(H,22,23)/b7-5+,10-8+,11-9+

InChI Key

YVIFOYBMKSMVPJ-HJHGIKLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzodioxoles

Sub Class

Not Available

Direct Parent

Benzodioxoles

Alternative Parents

Substituents

Benzodioxole
Styrene
Benzenoid
Acetal
Carboximidic acid
Carboximidic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Oxacycle
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00051 g/L	ALOGPS
logP	4.89	ALOGPS
logP	5.1	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	7	ChemAxon
pKa (Strongest Basic)	5.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	51.05 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	103.95 m³·mol⁻¹	ChemAxon
Polarizability	39.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0161693

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid (CFc000142101)

MOL for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

3D MOL for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

3D SDF for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

3D-SDF for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

PDB for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

3D PDB for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

SMILES for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

INCHI for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

Structure for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)

3D Structure for CFc000142101 ((2E,4E,9E)-10-(2H-1,3-benzodioxol-5-yl)-N-(2-methylprop-2-en-1-yl)deca-2,4,9-trienimidic acid)