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

C21H31NO6 — CID 87570692

IUPACmethyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCCC(=NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(OC)cc1
InChIInChI=1S/C21H31NO6/c1-5-19(17-9-11-18(24-3)12-10-17)22-28-13-7-6-8-16-14-26-21(2,27-15-16)20(23)25-4/h9-12,16H,5-8,13-15H2,1-4H3
InChIKeySLSJBMSABLQUQD-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.55
Rot. Bonds10

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

methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 87570692) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID87570692
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namemethyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCCC(=NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(OC)cc1
InChIInChI=1S/C21H31NO6/c1-5-19(17-9-11-18(24-3)12-10-17)22-28-13-7-6-8-16-14-26-21(2,27-15-16)20(23)25-4/h9-12,16H,5-8,13-15H2,1-4H3
InChIKeySLSJBMSABLQUQD-UHFFFAOYSA-N
XLogP3.55
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 86648422
methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 24762720
2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 173117658
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
5-[4-[1-(3,4-dimethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87571290
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762973
2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763312
2-methyl-5-[4-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763389
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602349
2-methyl-5-[3-(4-methylphenoxy)propyl]-1,3-dioxane-2-carboxylic acid
CID 11737959
5-[4-[(E)-benzylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762896

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 87570692) is methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is CCC(=NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(OC)cc1.
What is the InChIKey of methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is SLSJBMSABLQUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-5-19(17-9-11-18(24-3)12-10-17)22-28-13-7-6-8-16-14-26-21(2,27-15-16)20(23)25-4/h9-12,16H,5-8,13-15H2,1-4H3.
What are the key properties of methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.55, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 87570692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).