2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

C19H27NO8S — CID 24763142

IUPAC2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO8S/c1-14(16-7-9-17(10-8-16)28-29(3,23)24)20-27-11-5-4-6-15-12-25-19(2,18(21)22)26-13-15/h7-10,15H,4-6,11-13H2,1-3H3,(H,21,22)/b20-14-
InChIKeyXHUPLCPCPRKIAD-ZHZULCJRSA-N
MW429.49 g/mol
LogP2.40
Rot. Bonds10

About 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763142) has the molecular formula C19H27NO8S and a molecular weight of 429.49 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763142
Molecular FormulaC19H27NO8S
Molecular Weight429.49 g/mol
Exact Mass429.15
IUPAC Name2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(OS(C)(=O)=O)cc1
InChIInChI=1S/C19H27NO8S/c1-14(16-7-9-17(10-8-16)28-29(3,23)24)20-27-11-5-4-6-15-12-25-19(2,18(21)22)26-13-15/h7-10,15H,4-6,11-13H2,1-3H3,(H,21,22)/b20-14-
InChIKeyXHUPLCPCPRKIAD-ZHZULCJRSA-N
XLogP2.40
TPSA120.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
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
5-[4-[1-(3,4-dimethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87571290
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-(5-methylfuran-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763389
methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 86648422
2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763306
[2-methyl-5-[4-(1-phenylethylideneamino)oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602341
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602349
methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 24762720
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602047

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763142) is 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(OS(C)(=O)=O)cc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is XHUPLCPCPRKIAD-ZHZULCJRSA-N. The full InChI is InChI=1S/C19H27NO8S/c1-14(16-7-9-17(10-8-16)28-29(3,23)24)20-27-11-5-4-6-15-12-25-19(2,18(21)22)26-13-15/h7-10,15H,4-6,11-13H2,1-3H3,(H,21,22)/b20-14-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 429.49 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).