methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate

C22H33NO5 — CID 24762720

IUPACmethyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCO/N=C(/C)c2ccc(C)c(C)c2)CO1
InChIInChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19H,6-9,12,14-15H2,1-5H3/b23-18-
InChIKeyWMASPZMSELFUMF-NKFKGCMQSA-N
MW391.51 g/mol
LogP4.16
Rot. Bonds9

About methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 24762720) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID24762720
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Namemethyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCCO/N=C(/C)c2ccc(C)c(C)c2)CO1
InChIInChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19H,6-9,12,14-15H2,1-5H3/b23-18-
InChIKeyWMASPZMSELFUMF-NKFKGCMQSA-N
XLogP4.16
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate with MolForge

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Related Compounds

5-[4-[1-(3,4-dimethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87571290
methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 86648422
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570692
2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 87571296
2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763312
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763142
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602349
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602047
methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91452638
2,4-dimethyl-5-[4-[1-(4-methylphenyl)propylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 173117658
2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763306

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 24762720) is methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCCO/N=C(/C)c2ccc(C)c(C)c2)CO1.
What is the InChIKey of methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is WMASPZMSELFUMF-NKFKGCMQSA-N. The full InChI is InChI=1S/C22H33NO5/c1-16-10-11-20(13-17(16)2)18(3)23-28-12-8-6-7-9-19-14-26-22(4,27-15-19)21(24)25-5/h10-11,13,19H,6-9,12,14-15H2,1-5H3/b23-18-.
What are the key properties of methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 24762720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).