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

C24H29NO6 — CID 90887355

IUPAC2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(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/h3-5,9-14,19,25H,1,6-8,15-17H2,2H3,(H,26,27)
InChIKeyPQOQWTFWCPMSJD-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.60
Rot. Bonds11

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

2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 90887355) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
PubChem CID90887355
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCC1COC(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/h3-5,9-14,19,25H,1,6-8,15-17H2,2H3,(H,26,27)
InChIKeyPQOQWTFWCPMSJD-UHFFFAOYSA-N
XLogP4.60
TPSA86.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
methyl 2-methyl-5-[4-(1-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90708214
methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91452638
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid (CID 90887355) is 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCC1COC(C)(C(=O)O)OC1)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is PQOQWTFWCPMSJD-UHFFFAOYSA-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/h3-5,9-14,19,25H,1,6-8,15-17H2,2H3,(H,26,27).
What are the key properties of 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 4.60, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 90887355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).