(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one

C21H22ClNO2 — CID 99643485

IUPAC(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C21H22ClNO2/c1-15-13-23(14-16(2)25-15)21(24)20(12-17-6-4-3-5-7-17)18-8-10-19(22)11-9-18/h3-12,15-16H,13-14H2,1-2H3/b20-12+/t15-,16+
InChIKeyWQYFXZAVWSDGBK-ZAYKHXHNSA-N
MW355.87 g/mol
LogP4.52
Rot. Bonds3

About (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one

(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one (PubChem CID 99643485) has the molecular formula C21H22ClNO2 and a molecular weight of 355.87 g/mol. Its IUPAC name is (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one
PubChem CID99643485
Molecular FormulaC21H22ClNO2
Molecular Weight355.87 g/mol
Exact Mass355.13
IUPAC Name(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one
SMILESC[C@@H]1CN(C(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2)C[C@H](C)O1
InChIInChI=1S/C21H22ClNO2/c1-15-13-23(14-16(2)25-15)21(24)20(12-17-6-4-3-5-7-17)18-8-10-19(22)11-9-18/h3-12,15-16H,13-14H2,1-2H3/b20-12+/t15-,16+
InChIKeyWQYFXZAVWSDGBK-ZAYKHXHNSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-dimethylmorpholin-4-yl)-2,3-diphenylprop-2-en-1-one
CID 2939984
(Z)-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-methyl-3-phenylprop-2-en-1-one
CID 7429607
1-(3,5-dimethylpiperidin-1-yl)-2,3-diphenylprop-2-en-1-one
CID 2938637
N-[(Z)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 6560976
(Z)-2-(4-chlorophenyl)-3-phenylprop-2-enoate
CID 7063195
4-chloro-N-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]benzamide
CID 4779688
(Z)-2,3-diphenyl-1-piperidin-1-ylprop-2-en-1-one
CID 1208525
4-chloro-N-[(2R)-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 51863777
4-chloro-N-[(2S)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 98773849
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313
(2,6-dimethylmorpholin-4-yl)-(4-phenylphenyl)methanone
CID 3118736
N-[(E)-2-(4-chlorophenyl)ethenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 108908321

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one (CID 99643485) is (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one is C[C@@H]1CN(C(=O)/C(=C/c2ccccc2)c2ccc(Cl)cc2)C[C@H](C)O1.
What is the InChIKey of (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one?
The InChIKey is WQYFXZAVWSDGBK-ZAYKHXHNSA-N. The full InChI is InChI=1S/C21H22ClNO2/c1-15-13-23(14-16(2)25-15)21(24)20(12-17-6-4-3-5-7-17)18-8-10-19(22)11-9-18/h3-12,15-16H,13-14H2,1-2H3/b20-12+/t15-,16+.
What are the key properties of (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one?
(E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one has a molecular weight of 355.87 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-chlorophenyl)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 99643485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).