methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

C19H27NO5 — CID 90714296

IUPACmethyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-15(17-10-5-4-6-11-17)20-25-12-8-7-9-16-13-23-19(2,24-14-16)18(21)22-3/h4-6,10-11,16,20H,1,7-9,12-14H2,2-3H3
InChIKeyCFBBALDLAFKESA-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.90
Rot. Bonds9

About methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 90714296) has the molecular formula C19H27NO5 and a molecular weight of 349.43 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID90714296
Molecular FormulaC19H27NO5
Molecular Weight349.43 g/mol
Exact Mass349.19
IUPAC Namemethyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccccc1
InChIInChI=1S/C19H27NO5/c1-15(17-10-5-4-6-11-17)20-25-12-8-7-9-16-13-23-19(2,24-14-16)18(21)22-3/h4-6,10-11,16,20H,1,7-9,12-14H2,2-3H3
InChIKeyCFBBALDLAFKESA-UHFFFAOYSA-N
XLogP2.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate 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

5-[4-[1-(3-Chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91069795
5-[4-[1-(4-Fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91085551
Methyl 5-[4-[1-(4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91230060
2-Methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
Methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91448884
Methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91491324
5-[4-[1-(3,4-Dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 90702503
2-Methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90798568
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 90829173
Methyl 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
Methyl 5-[4-[1-(4-chlorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90960364

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (CID 90714296) is methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccccc1.
What is the InChIKey of methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is CFBBALDLAFKESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO5/c1-15(17-10-5-4-6-11-17)20-25-12-8-7-9-16-13-23-19(2,24-14-16)18(21)22-3/h4-6,10-11,16,20H,1,7-9,12-14H2,2-3H3.
What are the key properties of methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 90714296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).