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

C24H29NO6 — CID 51003427

IUPAC2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H29NO6/c1-17-4-8-21(9-5-17)18(2)25-31-13-12-28-22-10-6-19(7-11-22)14-20-15-29-24(3,23(26)27)30-16-20/h4-11,20H,12-16H2,1-3H3,(H,26,27)/b25-18+
InChIKeyLZKBDVCVLZHCHJ-XIEYBQDHSA-N
MW427.50 g/mol
LogP3.82
Rot. Bonds9

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

2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 51003427) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID51003427
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(C)cc1
InChIInChI=1S/C24H29NO6/c1-17-4-8-21(9-5-17)18(2)25-31-13-12-28-22-10-6-19(7-11-22)14-20-15-29-24(3,23(26)27)30-16-20/h4-11,20H,12-16H2,1-3H3,(H,26,27)/b25-18+
InChIKeyLZKBDVCVLZHCHJ-XIEYBQDHSA-N
XLogP3.82
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.82
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'}

Analyze 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)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-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 51003427) is 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(C)cc1.
What is the InChIKey of 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is LZKBDVCVLZHCHJ-XIEYBQDHSA-N. The full InChI is InChI=1S/C24H29NO6/c1-17-4-8-21(9-5-17)18(2)25-31-13-12-28-22-10-6-19(7-11-22)14-20-15-29-24(3,23(26)27)30-16-20/h4-11,20H,12-16H2,1-3H3,(H,26,27)/b25-18+.
What are the key properties of 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[4-[2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 51003427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).