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

C18H23ClFNO6 — CID 87602090

IUPAC[5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFNO6/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,25-11-13)27-17(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23)
InChIKeyBXODNUMEUMMBHY-UHFFFAOYSA-N
MW403.83 g/mol
LogP4.42
Rot. Bonds8

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

[5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate (PubChem CID 87602090) has the molecular formula C18H23ClFNO6 and a molecular weight of 403.83 g/mol. Its IUPAC name is [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
PubChem CID87602090
Molecular FormulaC18H23ClFNO6
Molecular Weight403.83 g/mol
Exact Mass403.12
IUPAC Name[5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate
SMILESCC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C18H23ClFNO6/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,25-11-13)27-17(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23)
InChIKeyBXODNUMEUMMBHY-UHFFFAOYSA-N
XLogP4.42
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 54.42
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-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The IUPAC name of [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate (CID 87602090) is [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate.
What is the SMILES notation for [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The canonical SMILES for [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate is CC(=NOCCCCC1COC(C)(OC(=O)O)OC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
The InChIKey is BXODNUMEUMMBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClFNO6/c1-12(14-6-7-16(20)15(19)9-14)21-26-8-4-3-5-13-10-24-18(2,25-11-13)27-17(22)23/h6-7,9,13H,3-5,8,10-11H2,1-2H3,(H,22,23).
What are the key properties of [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate?
[5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate has a molecular weight of 403.83 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[1-(3-chloro-4-fluorophenyl)ethylideneamino]oxybutyl]-2-methyl-1,3-dioxan-2-yl] hydrogen carbonate is sourced from PubChem (CID 87602090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).