ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate

C26H27Cl2NO4 — CID 90372155

About ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate

ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate (PubChem CID 90372155) has the molecular formula C26H27Cl2NO4 and a molecular weight of 488.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
• PubChem CID: 90372155
• Molecular Formula: C26H27Cl2NO4
• Molecular Weight: 488.41 g/mol
• Exact Mass: 487.13
• IUPAC Name: ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate
• SMILES: C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](C(=O)OCC)C2CC2)C1=O
• InChI: InChI=1S/C26H27Cl2NO4/c1-3-6-21-25(30)29(23(17-9-10-17)26(31)32-4-2)22(16-11-13-19(27)14-12-16)24(33-21)18-7-5-8-20(28)15-18/h3,5,7-8,11-15,17,21-24H,1,4,6,9-10H2,2H3/t21-,22+,23+,24-/m1/s1
• InChIKey: WSYGGWNMIJCXGQ-NAVOZUGXSA-N
• XLogP: 5.92
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.41
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate?

The IUPAC name of ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate (CID 90372155) is ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate.

What is the SMILES notation for ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate?

The canonical SMILES for ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate is C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](C(=O)OCC)C2CC2)C1=O.

What is the InChIKey of ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate?

The InChIKey is WSYGGWNMIJCXGQ-NAVOZUGXSA-N. The full InChI is InChI=1S/C26H27Cl2NO4/c1-3-6-21-25(30)29(23(17-9-10-17)26(31)32-4-2)22(16-11-13-19(27)14-12-16)24(33-21)18-7-5-8-20(28)15-18/h3,5,7-8,11-15,17,21-24H,1,4,6,9-10H2,2H3/t21-,22+,23+,24-/m1/s1.

What are the key properties of ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate?

ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate has a molecular weight of 488.41 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]-2-cyclopropylacetate is sourced from PubChem (CID 90372155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).