(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one

C19H24FNO3 — CID 111456943

IUPAC(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOC1CC(O)C12CCN(C(=O)/C=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)9-11-21(12-10-19)18(23)8-5-14-3-6-15(20)7-4-14/h3-8,16-17,22H,2,9-13H2,1H3/b8-5+
InChIKeyWTKPTTALJJCWQH-VMPITWQZSA-N
MW333.40 g/mol
LogP2.62
Rot. Bonds4

About (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one

(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 111456943) has the molecular formula C19H24FNO3 and a molecular weight of 333.40 g/mol. Its IUPAC name is (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID111456943
Molecular FormulaC19H24FNO3
Molecular Weight333.40 g/mol
Exact Mass333.17
IUPAC Name(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCOC1CC(O)C12CCN(C(=O)/C=C/c1ccc(F)cc1)CC2
InChIInChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)9-11-21(12-10-19)18(23)8-5-14-3-6-15(20)7-4-14/h3-8,16-17,22H,2,9-13H2,1H3/b8-5+
InChIKeyWTKPTTALJJCWQH-VMPITWQZSA-N
XLogP2.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 111456943) is (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one is CCOC1CC(O)C12CCN(C(=O)/C=C/c1ccc(F)cc1)CC2.
What is the InChIKey of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is WTKPTTALJJCWQH-VMPITWQZSA-N. The full InChI is InChI=1S/C19H24FNO3/c1-2-24-17-13-16(22)19(17)9-11-21(12-10-19)18(23)8-5-14-3-6-15(20)7-4-14/h3-8,16-17,22H,2,9-13H2,1H3/b8-5+.
What are the key properties of (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
(E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 333.40 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-ethoxy-1-hydroxy-7-azaspiro[3.5]nonan-7-yl)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 111456943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).