2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid

C23H29NO5 — CID 24763137

IUPAC2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-5-6-10-21(19)14-20)24-29-13-7-3-4-8-18-15-27-23(2,22(25)26)28-16-18/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3,(H,25,26)/b24-17-
InChIKeyMVGKRFOFWGGPEF-ULJHMMPZSA-N
MW399.49 g/mol
LogP4.60
Rot. Bonds9

About 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid

2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 24763137) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid
PubChem CID24763137
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid
SMILESC/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-5-6-10-21(19)14-20)24-29-13-7-3-4-8-18-15-27-23(2,22(25)26)28-16-18/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3,(H,25,26)/b24-17-
InChIKeyMVGKRFOFWGGPEF-ULJHMMPZSA-N
XLogP4.60
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid (CID 24763137) is 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid is C/C(=N/OCCCCCC1COC(C)(C(=O)O)OC1)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is MVGKRFOFWGGPEF-ULJHMMPZSA-N. The full InChI is InChI=1S/C23H29NO5/c1-17(20-12-11-19-9-5-6-10-21(19)14-20)24-29-13-7-3-4-8-18-15-27-23(2,22(25)26)28-16-18/h5-6,9-12,14,18H,3-4,7-8,13,15-16H2,1-2H3,(H,25,26)/b24-17-.
What are the key properties of 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.60, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 24763137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).