methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

C23H29NO5 — CID 91561968

IUPACmethyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18,24H,1,6-8,13,15-16H2,2-3H3
InChIKeyQAUHOKUVAKEUTD-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.05
Rot. Bonds9

About methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 91561968) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID91561968
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Namemethyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2ccccc2c1
InChIInChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18,24H,1,6-8,13,15-16H2,2-3H3
InChIKeyQAUHOKUVAKEUTD-UHFFFAOYSA-N
XLogP4.05
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91491324
Methyl 2-methyl-5-[4-(1-naphthalen-2-ylethylideneamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 87570659
5-[4-[1-(3,4-Dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 90702503
Methyl 2-methyl-5-[4-(1-phenylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90714296
ethyl 5-ethyl-3-naphthalen-2-yl-2H-1,2-oxazole-5-carboxylate
CID 90781978
2-Methyl-5-[4-[1-(4-phenylphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90823469
Methyl 2-methyl-5-[4-[1-(4-methylphenyl)prop-1-enylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 90829173
Methyl 2-methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylate
CID 90837060
Ethyl 3-anthracen-9-yl-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 90874410
2-Methyl-5-[5-(1-naphthalen-2-ylethenylamino)oxypentyl]-1,3-dioxane-2-carboxylic acid
CID 90976745
Methyl 5-[4-[1-(3,4-dimethylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 90993017
Methyl 2-methyl-5-[4-(1-phenylpent-1-enylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90998403

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate (CID 91561968) is methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2ccccc2c1.
What is the InChIKey of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is QAUHOKUVAKEUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO5/c1-17(20-12-11-19-9-4-5-10-21(19)14-20)24-29-13-7-6-8-18-15-27-23(2,28-16-18)22(25)26-3/h4-5,9-12,14,18,24H,1,6-8,13,15-16H2,2-3H3.
What are the key properties of methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-(1-naphthalen-2-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 91561968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).