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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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).