methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate

C23H33NO5 — CID 91300798

IUPACmethyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H33NO5/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/h11-12,14,18,24H,1,4-10,13,15-16H2,2-3H3
InChIKeyHDJVDZVQFKUROG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.78
Rot. Bonds9

About methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate

methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 91300798) has the molecular formula C23H33NO5 and a molecular weight of 403.52 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID91300798
Molecular FormulaC23H33NO5
Molecular Weight403.52 g/mol
Exact Mass403.24
IUPAC Namemethyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H33NO5/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/h11-12,14,18,24H,1,4-10,13,15-16H2,2-3H3
InChIKeyHDJVDZVQFKUROG-UHFFFAOYSA-N
XLogP3.78
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.78
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'}

Analyze methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate with MolForge

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Related Compounds

Methyl 5-[4-[1-(4-fluorophenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 91230060
Methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate
CID 91491324
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
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-[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
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
5-[5-[1-(3,4-Dimethylphenyl)ethenylamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 91029770

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate (CID 91300798) is methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is HDJVDZVQFKUROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO5/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/h11-12,14,18,24H,1,4-10,13,15-16H2,2-3H3.
What are the key properties of methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.78, 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-(5,6,7,8-tetrahydronaphthalen-2-yl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 91300798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).