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

C19H25ClFNO5 — CID 87570076

IUPACmethyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=C(C)c2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C19H25ClFNO5/c1-13(15-7-8-17(21)16(20)10-15)22-27-9-5-4-6-14-11-25-19(2,26-12-14)18(23)24-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3
InChIKeyRBLYFSIYYUFWTI-UHFFFAOYSA-N
MW401.86 g/mol
LogP3.94
Rot. Bonds8

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

methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (PubChem CID 87570076) has the molecular formula C19H25ClFNO5 and a molecular weight of 401.86 g/mol. Its IUPAC name is methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
PubChem CID87570076
Molecular FormulaC19H25ClFNO5
Molecular Weight401.86 g/mol
Exact Mass401.14
IUPAC Namemethyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate
SMILESCOC(=O)C1(C)OCC(CCCCON=C(C)c2ccc(F)c(Cl)c2)CO1
InChIInChI=1S/C19H25ClFNO5/c1-13(15-7-8-17(21)16(20)10-15)22-27-9-5-4-6-14-11-25-19(2,26-12-14)18(23)24-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3
InChIKeyRBLYFSIYYUFWTI-UHFFFAOYSA-N
XLogP3.94
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 53.94
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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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The IUPAC name of methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate (CID 87570076) is methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The canonical SMILES for methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is COC(=O)C1(C)OCC(CCCCON=C(C)c2ccc(F)c(Cl)c2)CO1.
What is the InChIKey of methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
The InChIKey is RBLYFSIYYUFWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClFNO5/c1-13(15-7-8-17(21)16(20)10-15)22-27-9-5-4-6-14-11-25-19(2,26-12-14)18(23)24-3/h7-8,10,14H,4-6,9,11-12H2,1-3H3.
What are the key properties of methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate?
methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate has a molecular weight of 401.86 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxane-2-carboxylate is sourced from PubChem (CID 87570076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).