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

C20H26F3NO5 — CID 24762486

IUPACmethyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCO/N=C(/C)c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C20H26F3NO5/c1-14(16-7-9-17(10-8-16)20(21,22)23)24-29-11-5-4-6-15-12-27-19(2,28-13-15)18(25)26-3/h7-10,15H,4-6,11-13H2,1-3H3/b24-14-
InChIKeyBRSDIZLCQAVKLE-OYKKKHCWSA-N
MW417.42 g/mol
LogP4.17
Rot. Bonds8

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

methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 24762486) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID24762486
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCO/N=C(/C)c2ccc(C(F)(F)F)cc2)CO1
InChIInChI=1S/C20H26F3NO5/c1-14(16-7-9-17(10-8-16)20(21,22)23)24-29-11-5-4-6-15-12-27-19(2,28-13-15)18(25)26-3/h7-10,15H,4-6,11-13H2,1-3H3/b24-14-
InChIKeyBRSDIZLCQAVKLE-OYKKKHCWSA-N
XLogP4.17
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-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

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate (CID 24762486) is methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCO/N=C(/C)c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is BRSDIZLCQAVKLE-OYKKKHCWSA-N. The full InChI is InChI=1S/C20H26F3NO5/c1-14(16-7-9-17(10-8-16)20(21,22)23)24-29-11-5-4-6-15-12-27-19(2,28-13-15)18(25)26-3/h7-10,15H,4-6,11-13H2,1-3H3/b24-14-.
What are the key properties of methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate has a molecular weight of 417.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[4-[(Z)-1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 24762486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).