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

C23H29NO5 — CID 90976745

IUPAC2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCCC1COC(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/h5-6,9-12,14,18,24H,1,3-4,7-8,13,15-16H2,2H3,(H,25,26)
InChIKeyJDDRRUBQGAJJLI-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.36
Rot. Bonds10

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

2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid (PubChem CID 90976745) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid.

Molecular Properties

Compound Name2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
PubChem CID90976745
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
SMILESC=C(NOCCCCCC1COC(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/h5-6,9-12,14,18,24H,1,3-4,7-8,13,15-16H2,2H3,(H,25,26)
InChIKeyJDDRRUBQGAJJLI-UHFFFAOYSA-N
XLogP4.36
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5-[5-[(Z)-1-naphthalen-2-ylethylideneamino]oxypentyl]-1,3-dioxane-2-carboxylic acid
CID 24763137
2-Methyl-5-[5-(1-naphthalen-2-ylethylideneamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
CID 87570852
5-[4-[1-(3,4-Dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 90702503
2-Methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90798568
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
Methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90993017
5-[5-[1-(3,4-Dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91029770
Methyl 5-[5-[1-(3,4-dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91110638
2-Methyl-5-[4-[1-(4-methylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91152895
2-Methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91273940
Methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91300798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid?
The IUPAC name of 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid (CID 90976745) is 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid.
What is the SMILES notation for 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid?
The canonical SMILES for 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid is C=C(NOCCCCCC1COC(C)(C(=O)O)OC1)c1ccc2ccccc2c1.
What is the InChIKey of 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid?
The InChIKey is JDDRRUBQGAJJLI-UHFFFAOYSA-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/h5-6,9-12,14,18,24H,1,3-4,7-8,13,15-16H2,2H3,(H,25,26).
What are the key properties of 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid?
2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid is sourced from PubChem (CID 90976745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).