methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate

C21H31NO7 — CID 86648422

IUPACmethyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOCOc1ccc(C(C)=NOCCCCC2COC(C)(C(=O)OC)OC2)cc1
InChIInChI=1S/C21H31NO7/c1-16(18-8-10-19(11-9-18)26-15-24-3)22-29-12-6-5-7-17-13-27-21(2,28-14-17)20(23)25-4/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyQQNNZNAGRJUAKR-UHFFFAOYSA-N
MW409.48 g/mol
LogP3.13
Rot. Bonds11

About methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate

methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 86648422) has the molecular formula C21H31NO7 and a molecular weight of 409.48 g/mol. Its IUPAC name is methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID86648422
Molecular FormulaC21H31NO7
Molecular Weight409.48 g/mol
Exact Mass409.21
IUPAC Namemethyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOCOc1ccc(C(C)=NOCCCCC2COC(C)(C(=O)OC)OC2)cc1
InChIInChI=1S/C21H31NO7/c1-16(18-8-10-19(11-9-18)26-15-24-3)22-29-12-6-5-7-17-13-27-21(2,28-14-17)20(23)25-4/h8-11,17H,5-7,12-15H2,1-4H3
InChIKeyQQNNZNAGRJUAKR-UHFFFAOYSA-N
XLogP3.13
TPSA84.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-[5-[(Z)-1-(3,4-dimethylphenyl)ethylideneamino]oxypentyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 24762720
methyl 5-[4-[1-(4-methoxyphenyl)propylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
CID 87570692
2-methyl-5-[4-[(Z)-1-(4-phenoxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763056
2-methyl-5-[4-[(Z)-1-(4-methylsulfonyloxyphenyl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763142
5-[4-[(Z)-1-(4-chlorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 24762973
2-methyl-5-[4-[(Z)-1-pyridin-4-ylethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763312
5-[4-[1-(3,4-dimethylphenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylic acid
CID 87571290
2-methyl-5-[4-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 87571296
[2-methyl-5-[4-[1-(4-phenylphenyl)ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602349
2-methyl-5-[4-[(Z)-1-(5-methylfuran-2-yl)ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylic acid
CID 24763389
methyl 5-(5-hydroxypentyl)-2-methyl-1,3-dioxane-2-carboxylate
CID 155658217
[2-methyl-5-[4-[1-[4-(2-methylpropyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxan-2-yl] hydrogen carbonate
CID 87602047

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 86648422) is methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is COCOc1ccc(C(C)=NOCCCCC2COC(C)(C(=O)OC)OC2)cc1.
What is the InChIKey of methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is QQNNZNAGRJUAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO7/c1-16(18-8-10-19(11-9-18)26-15-24-3)22-29-12-6-5-7-17-13-27-21(2,28-14-17)20(23)25-4/h8-11,17H,5-7,12-15H2,1-4H3.
What are the key properties of methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 409.48 g/mol, XLogP of 3.13, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-[4-(methoxymethoxy)phenyl]ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 86648422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).