(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

C16H20FNO3 — CID 86927373

IUPAC(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(C)OCC2C)cc1F
InChIInChI=1S/C16H20FNO3/c1-11-10-21-12(2)9-18(11)16(19)7-5-13-4-6-15(20-3)14(17)8-13/h4-8,11-12H,9-10H2,1-3H3/b7-5+
InChIKeyOBQJIEXFTGTYIP-FNORWQNLSA-N
MW293.34 g/mol
LogP2.48
Rot. Bonds3

About (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one

(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (PubChem CID 86927373) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
PubChem CID86927373
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)N2CC(C)OCC2C)cc1F
InChIInChI=1S/C16H20FNO3/c1-11-10-21-12(2)9-18(11)16(19)7-5-13-4-6-15(20-3)14(17)8-13/h4-8,11-12H,9-10H2,1-3H3/b7-5+
InChIKeyOBQJIEXFTGTYIP-FNORWQNLSA-N
XLogP2.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.48
H-Bond Donors ≤ 50
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-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one (CID 86927373) is (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)N2CC(C)OCC2C)cc1F.
What is the InChIKey of (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is OBQJIEXFTGTYIP-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11-10-21-12(2)9-18(11)16(19)7-5-13-4-6-15(20-3)14(17)8-13/h4-8,11-12H,9-10H2,1-3H3/b7-5+.
What are the key properties of (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one?
(E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 293.34 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dimethylmorpholin-4-yl)-3-(3-fluoro-4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 86927373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).