ChemFOnt: Showing chemical card for 3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid (CFc000141933)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:18:33 UTC

Chemfont ID

CFc000141933

Molecule Identification

Common Name

3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid

Definition

3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic 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 3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidate	Generator

Chemical Formula

C₂₀H₂₇NO₄

Average Molecular Weight

345.439

Monoisotopic Molecular Weight

345.194008353

IUPAC Name

3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid

Traditional Name

3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid

CAS Registry Number

Not Available

SMILES

[H]\C(CCC1OC1CCC(O)=NCC(C)C)=C(\[H])C1=CC2=C(OCO2)C=C1

InChI Identifier

InChI=1S/C20H27NO4/c1-14(2)12-21-20(22)10-9-18-17(25-18)6-4-3-5-15-7-8-16-19(11-15)24-13-23-16/h3,5,7-8,11,14,17-18H,4,6,9-10,12-13H2,1-2H3,(H,21,22)/b5-3+

InChI Key

HAUHVBPNSZKCFR-HWKANZROSA-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
Dialkyl ether
Oxirane
Ether
Propargyl-type 1,3-dipolar organic compound
Oxacycle
Organic 1,3-dipolar compound
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	0.002 g/L	ALOGPS
logP	3.91	ALOGPS
logP	3.58	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	6.76	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.58 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	96.96 m³·mol⁻¹	ChemAxon
Polarizability	40.43 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0161525

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 3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid (CFc000141933)

MOL for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

3D MOL for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

3D SDF for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

3D-SDF for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

PDB for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

3D PDB for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

SMILES for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

INCHI for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

Structure for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)

3D Structure for CFc000141933 (3-{3-[(3E)-4-(2H-1,3-benzodioxol-5-yl)but-3-en-1-yl]oxiran-2-yl}-N-(2-methylpropyl)propanimidic acid)