2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid

C24H26F3NO7 — CID 53320654

IUPAC2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO7/c1-16(19-5-9-21(10-6-19)35-24(25,26)27)28-34-12-11-31-20-7-3-17(4-8-20)13-18-14-32-23(2,22(29)30)33-15-18/h3-10,18H,11-15H2,1-2H3,(H,29,30)/b28-16+
InChIKeyVSVMMPJNMXJBAG-LQKURTRISA-N
MW497.47 g/mol
LogP4.41
Rot. Bonds10

About 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 53320654) has the molecular formula C24H26F3NO7 and a molecular weight of 497.47 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID53320654
Molecular FormulaC24H26F3NO7
Molecular Weight497.47 g/mol
Exact Mass497.17
IUPAC Name2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C24H26F3NO7/c1-16(19-5-9-21(10-6-19)35-24(25,26)27)28-34-12-11-31-20-7-3-17(4-8-20)13-18-14-32-23(2,22(29)30)33-15-18/h3-10,18H,11-15H2,1-2H3,(H,29,30)/b28-16+
InChIKeyVSVMMPJNMXJBAG-LQKURTRISA-N
XLogP4.41
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.47
LogP ≤ 54.41
H-Bond Donors ≤ 51
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'}

Analyze 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 53320654) is 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is VSVMMPJNMXJBAG-LQKURTRISA-N. The full InChI is InChI=1S/C24H26F3NO7/c1-16(19-5-9-21(10-6-19)35-24(25,26)27)28-34-12-11-31-20-7-3-17(4-8-20)13-18-14-32-23(2,22(29)30)33-15-18/h3-10,18H,11-15H2,1-2H3,(H,29,30)/b28-16+.
What are the key properties of 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 497.47 g/mol, XLogP of 4.41, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[(E)-1-[4-(trifluoromethoxy)phenyl]ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 53320654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).