(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

C17H23NO4 — CID 7831061

IUPAC(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2C[C@@H](C)O[C@H](C)C2)c1OC
InChIInChI=1S/C17H23NO4/c1-12-10-18(11-13(2)22-12)16(19)9-8-14-6-5-7-15(20-3)17(14)21-4/h5-9,12-13H,10-11H2,1-4H3/b9-8+/t12-,13-/m1/s1
InChIKeyFQQBRCHGWQKNQX-RYYBZQDPSA-N
MW305.37 g/mol
LogP2.35
Rot. Bonds4

About (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one

(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 7831061) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
PubChem CID7831061
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
SMILESCOc1cccc(/C=C/C(=O)N2C[C@@H](C)O[C@H](C)C2)c1OC
InChIInChI=1S/C17H23NO4/c1-12-10-18(11-13(2)22-12)16(19)9-8-14-6-5-7-15(20-3)17(14)21-4/h5-9,12-13H,10-11H2,1-4H3/b9-8+/t12-,13-/m1/s1
InChIKeyFQQBRCHGWQKNQX-RYYBZQDPSA-N
XLogP2.35
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,6-dimethylmorpholin-4-yl)-3-(2-methoxy-5-methylphenyl)prop-2-en-1-one
CID 51218594
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2-methylphenyl)piperazin-1-yl]prop-2-en-1-one
CID 9153861
(E)-1-(4-benzylpiperazin-4-ium-1-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 9338805
1-(2,6-dimethylmorpholin-4-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 102603383
(E)-3-(2,3-dimethoxyphenyl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2105859
(E)-3-(2,3-dimethoxyphenyl)-N',N'-dimethylprop-2-enehydrazide
CID 9163798
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
(E)-3-(2,3-dimethoxyphenyl)-1-imidazol-1-ylprop-2-en-1-one
CID 7996532
[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503895
(5Z)-5-[(2,3-dimethoxyphenyl)methylidene]-2-(2,6-dimethylmorpholin-4-yl)-1,3-thiazol-4-one
CID 46499596
3-(2-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 2929140
6-[4-[3-(2,3-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]-2H-1,2,4-triazine-3,5-dione
CID 4084792

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one (CID 7831061) is (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is COc1cccc(/C=C/C(=O)N2C[C@@H](C)O[C@H](C)C2)c1OC.
What is the InChIKey of (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is FQQBRCHGWQKNQX-RYYBZQDPSA-N. The full InChI is InChI=1S/C17H23NO4/c1-12-10-18(11-13(2)22-12)16(19)9-8-14-6-5-7-15(20-3)17(14)21-4/h5-9,12-13H,10-11H2,1-4H3/b9-8+/t12-,13-/m1/s1.
What are the key properties of (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one?
(E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 305.37 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dimethoxyphenyl)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 7831061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).