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

C20H26F3NO5 — CID 87569833

IUPACmethyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=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
InChIKeyBRSDIZLCQAVKLE-UHFFFAOYSA-N
MW417.42 g/mol
LogP4.17
Rot. Bonds8

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

methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate (PubChem CID 87569833) has the molecular formula C20H26F3NO5 and a molecular weight of 417.42 g/mol. Its IUPAC name is methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
PubChem CID87569833
Molecular FormulaC20H26F3NO5
Molecular Weight417.42 g/mol
Exact Mass417.18
IUPAC Namemethyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=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
InChIKeyBRSDIZLCQAVKLE-UHFFFAOYSA-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'}

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Related Compounds

CID 24762897
CID 24762897
CID 24762972
CID 24762972
CID 87570076
CID 87570076
CID 87570597
CID 87570597
CID 87570621
CID 87570621
CID 87570883
CID 87570883
CID 87601668
CID 87601668
CID 164852893
CID 164852893
CID 166651494
CID 166651494
CID 173109706
CID 173109706
CID 173109967
CID 173109967
CID 178800251
CID 178800251

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate (CID 87569833) is methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCON=C(C)c2ccc(C(F)(F)F)cc2)CO1.
What is the InChIKey of methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
The InChIKey is BRSDIZLCQAVKLE-UHFFFAOYSA-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.
What are the key properties of methyl 2-methyl-5-[4-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate?
methyl 2-methyl-5-[4-[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-[1-[4-(trifluoromethyl)phenyl]ethylideneamino]oxybutyl]-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 87569833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).