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

C24H29NO6 — CID 24763056

IUPAC2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H29NO6/c1-18(20-11-13-22(14-12-20)31-21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-
InChIKeyMCCYKRNSUGCUQF-BWAHOGKJSA-N
MW427.50 g/mol
LogP4.85
Rot. Bonds10

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

2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763056) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763056
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C24H29NO6/c1-18(20-11-13-22(14-12-20)31-21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-
InChIKeyMCCYKRNSUGCUQF-BWAHOGKJSA-N
XLogP4.85
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.85
H-Bond Donors ≤ 51
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'}

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Related Compounds

5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762973
2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763142
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-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90887355
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-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
2-methyl-5-[4-[(Z)-1-(1-methylindol-3-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763306
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
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 24763056) is 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is MCCYKRNSUGCUQF-BWAHOGKJSA-N. The full InChI is InChI=1S/C24H29NO6/c1-18(20-11-13-22(14-12-20)31-21-9-4-3-5-10-21)25-30-15-7-6-8-19-16-28-24(2,23(26)27)29-17-19/h3-5,9-14,19H,6-8,15-17H2,1-2H3,(H,26,27)/b25-18-.
What are the key properties of 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).