[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate

C18H24FNO6 — CID 87602695

IUPAC[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO6/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,24-12-14)26-17(21)22/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyKHPBFIAMZOBIRK-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.77
Rot. Bonds8

About [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate

[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602695) has the molecular formula C18H24FNO6 and a molecular weight of 369.39 g/mol. Its IUPAC name is [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87602695
Molecular FormulaC18H24FNO6
Molecular Weight369.39 g/mol
Exact Mass369.16
IUPAC Name[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)cc1
InChIInChI=1S/C18H24FNO6/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,24-12-14)26-17(21)22/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22)
InChIKeyKHPBFIAMZOBIRK-UHFFFAOYSA-N
XLogP3.77
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602695) is [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)cc1.
What is the InChIKey of [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is KHPBFIAMZOBIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO6/c1-13(15-6-8-16(19)9-7-15)20-25-10-4-3-5-14-11-23-18(2,24-12-14)26-17(21)22/h6-9,14H,3-5,10-12H2,1-2H3,(H,21,22).
What are the key properties of [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
[5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 369.39 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).