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

C23H26FNO6 — CID 51003429

IUPAC5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO6/c1-16(19-5-7-20(24)8-6-19)25-31-12-11-28-21-9-3-17(4-10-21)13-18-14-29-23(2,22(26)27)30-15-18/h3-10,18H,11-15H2,1-2H3,(H,26,27)/b25-16+
InChIKeyMFIRQFZGNACEJH-PCLIKHOPSA-N
MW431.46 g/mol
LogP3.65
Rot. Bonds9

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

5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (PubChem CID 51003429) has the molecular formula C23H26FNO6 and a molecular weight of 431.46 g/mol. Its IUPAC name is 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
PubChem CID51003429
Molecular FormulaC23H26FNO6
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H26FNO6/c1-16(19-5-7-20(24)8-6-19)25-31-12-11-28-21-9-3-17(4-10-21)13-18-14-29-23(2,22(26)27)30-15-18/h3-10,18H,11-15H2,1-2H3,(H,26,27)/b25-16+
InChIKeyMFIRQFZGNACEJH-PCLIKHOPSA-N
XLogP3.65
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid (CID 51003429) is 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is C/C(=N\OCCOc1ccc(CC2COC(C)(C(=O)O)OC2)cc1)c1ccc(F)cc1.
What is the InChIKey of 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
The InChIKey is MFIRQFZGNACEJH-PCLIKHOPSA-N. The full InChI is InChI=1S/C23H26FNO6/c1-16(19-5-7-20(24)8-6-19)25-31-12-11-28-21-9-3-17(4-10-21)13-18-14-29-23(2,22(26)27)30-15-18/h3-10,18H,11-15H2,1-2H3,(H,26,27)/b25-16+.
What are the key properties of 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid?
5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid has a molecular weight of 431.46 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[(E)-1-(4-fluorophenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-2-methyl-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 51003429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).