methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate

C23H35NO5 — CID 91452638

IUPACmethyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(CCCC)cc1
InChIInChI=1S/C23H35NO5/c1-5-6-9-19-11-13-21(14-12-19)18(2)24-29-15-8-7-10-20-16-27-23(3,28-17-20)22(25)26-4/h11-14,20,24H,2,5-10,15-17H2,1,3-4H3
InChIKeySSLMHOLMJWDZFN-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.24
Rot. Bonds12

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

methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 91452638) has the molecular formula C23H35NO5 and a molecular weight of 405.54 g/mol. Its IUPAC name is methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID91452638
Molecular FormulaC23H35NO5
Molecular Weight405.54 g/mol
Exact Mass405.25
IUPAC Namemethyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESC=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(CCCC)cc1
InChIInChI=1S/C23H35NO5/c1-5-6-9-19-11-13-21(14-12-19)18(2)24-29-15-8-7-10-20-16-27-23(3,28-17-20)22(25)26-4/h11-14,20,24H,2,5-10,15-17H2,1,3-4H3
InChIKeySSLMHOLMJWDZFN-UHFFFAOYSA-N
XLogP4.24
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.24
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-pyridin-3-ylethenylamino)oxybutyl]-1,3-dioxane-2-carboxylate
CID 90708214
2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 91352381
2-methyl-5-[4-[1-(4-phenoxyphenyl)ethenylamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 90887355
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570692
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 24762720
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
CID 21028980
6-(4-butylphenoxy)hexan-2-one
CID 115492852

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 91452638) is methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is C=C(NOCCCCC1COC(C)(C(=O)OC)OC1)c1ccc(CCCC)cc1.
What is the InChIKey of methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is SSLMHOLMJWDZFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO5/c1-5-6-9-19-11-13-21(14-12-19)18(2)24-29-15-8-7-10-20-16-27-23(3,28-17-20)22(25)26-4/h11-14,20,24H,2,5-10,15-17H2,1,3-4H3.
What are the key properties of methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 405.54 g/mol, XLogP of 4.24, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-(4-butylphenyl)ethenylamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 91452638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).