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

C24H29NO7 — CID 51003428

IUPAC5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCOc1ccc(/C(C)=N/OCCOc2ccc(CC3COC(C)(C(=O)O)OC3)cc2)cc1
InChIInChI=1S/C24H29NO7/c1-17(20-6-10-21(28-3)11-7-20)25-32-13-12-29-22-8-4-18(5-9-22)14-19-15-30-24(2,23(26)27)31-16-19/h4-11,19H,12-16H2,1-3H3,(H,26,27)/b25-17+
InChIKeyDDHHZDNJQUBPJP-KOEQRZSOSA-N
MW443.50 g/mol
LogP3.52
Rot. Bonds10

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

5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 51003428) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID51003428
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESCOc1ccc(/C(C)=N/OCCOc2ccc(CC3COC(C)(C(=O)O)OC3)cc2)cc1
InChIInChI=1S/C24H29NO7/c1-17(20-6-10-21(28-3)11-7-20)25-32-13-12-29-22-8-4-18(5-9-22)14-19-15-30-24(2,23(26)27)31-16-19/h4-11,19H,12-16H2,1-3H3,(H,26,27)/b25-17+
InChIKeyDDHHZDNJQUBPJP-KOEQRZSOSA-N
XLogP3.52
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.52
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 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-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 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 51003428) is 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is COc1ccc(/C(C)=N/OCCOc2ccc(CC3COC(C)(C(=O)O)OC3)cc2)cc1.
What is the InChIKey of 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is DDHHZDNJQUBPJP-KOEQRZSOSA-N. The full InChI is InChI=1S/C24H29NO7/c1-17(20-6-10-21(28-3)11-7-20)25-32-13-12-29-22-8-4-18(5-9-22)14-19-15-30-24(2,23(26)27)31-16-19/h4-11,19H,12-16H2,1-3H3,(H,26,27)/b25-17+.
What are the key properties of 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 443.50 g/mol, XLogP of 3.52, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 51003428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).