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

C27H29NO6 — CID 53325939

IUPAC2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H29NO6/c1-19(23-10-9-22-5-3-4-6-24(22)16-23)28-34-14-13-31-25-11-7-20(8-12-25)15-21-17-32-27(2,26(29)30)33-18-21/h3-12,16,21H,13-15,17-18H2,1-2H3,(H,29,30)/b28-19+
InChIKeyFYJNKIAIZRQDLC-TURZUDJPSA-N
MW463.53 g/mol
LogP4.67
Rot. Bonds9

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

2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 53325939) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
PubChem CID53325939
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C27H29NO6/c1-19(23-10-9-22-5-3-4-6-24(22)16-23)28-34-14-13-31-25-11-7-20(8-12-25)15-21-17-32-27(2,26(29)30)33-18-21/h3-12,16,21H,13-15,17-18H2,1-2H3,(H,29,30)/b28-19+
InChIKeyFYJNKIAIZRQDLC-TURZUDJPSA-N
XLogP4.67
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 54.67
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-naphthalen-2-ylethylideneamino]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-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid (CID 53325939) is 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is FYJNKIAIZRQDLC-TURZUDJPSA-N. The full InChI is InChI=1S/C27H29NO6/c1-19(23-10-9-22-5-3-4-6-24(22)16-23)28-34-14-13-31-25-11-7-20(8-12-25)15-21-17-32-27(2,26(29)30)33-18-21/h3-12,16,21H,13-15,17-18H2,1-2H3,(H,29,30)/b28-19+.
What are the key properties of 2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[[4-[2-[(E)-1-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 463.53 g/mol, XLogP of 4.67, 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-naphthalen-2-ylethylideneamino]oxyethoxy]phenyl]methyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 53325939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).