[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium

C14H18F2NO5+ — CID 142451266

IUPAC[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium
SMILESCCOC(=O)C(F)(F)C(C[N+](=O)OC)c1ccccc1OC
InChIInChI=1S/C14H18F2NO5/c1-4-22-13(18)14(15,16)11(9-17(19)21-3)10-7-5-6-8-12(10)20-2/h5-8,11H,4,9H2,1-3H3/q+1
InChIKeyASJYXJKXJULQBN-UHFFFAOYSA-N
MW318.30 g/mol
LogP2.32
Rot. Bonds8

About [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium

[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium (PubChem CID 142451266) has the molecular formula C14H18F2NO5+ and a molecular weight of 318.30 g/mol. Its IUPAC name is [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium
PubChem CID142451266
Molecular FormulaC14H18F2NO5+
Molecular Weight318.30 g/mol
Exact Mass318.11
IUPAC Name[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium
SMILESCCOC(=O)C(F)(F)C(C[N+](=O)OC)c1ccccc1OC
InChIInChI=1S/C14H18F2NO5/c1-4-22-13(18)14(15,16)11(9-17(19)21-3)10-7-5-6-8-12(10)20-2/h5-8,11H,4,9H2,1-3H3/q+1
InChIKeyASJYXJKXJULQBN-UHFFFAOYSA-N
XLogP2.32
TPSA64.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium?
The IUPAC name of [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium (CID 142451266) is [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium?
The canonical SMILES for [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium is CCOC(=O)C(F)(F)C(C[N+](=O)OC)c1ccccc1OC.
What is the InChIKey of [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium?
The InChIKey is ASJYXJKXJULQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2NO5/c1-4-22-13(18)14(15,16)11(9-17(19)21-3)10-7-5-6-8-12(10)20-2/h5-8,11H,4,9H2,1-3H3/q+1.
What are the key properties of [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium?
[4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium has a molecular weight of 318.30 g/mol, XLogP of 2.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-3,3-difluoro-2-(2-methoxyphenyl)-4-oxobutyl]-methoxy-oxoazanium is sourced from PubChem (CID 142451266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).