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

C24H24Cl2N2O2 — CID 90358057

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

(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile (PubChem CID 90358057) has the molecular formula C24H24Cl2N2O2 and a molecular weight of 443.37 g/mol. Its IUPAC name is (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile.

Molecular Properties

• Compound Name: (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
• PubChem CID: 90358057
• Molecular Formula: C24H24Cl2N2O2
• Molecular Weight: 443.37 g/mol
• Exact Mass: 442.12
• IUPAC Name: (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile
• SMILES: C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](C#N)CCC)C1=O
• InChI: InChI=1S/C24H24Cl2N2O2/c1-3-6-20(15-27)28-22(16-10-12-18(25)13-11-16)23(17-8-5-9-19(26)14-17)30-21(7-4-2)24(28)29/h4-5,8-14,20-23H,2-3,6-7H2,1H3/t20-,21+,22-,23+/m0/s1
• InChIKey: DYEBJOPAJIEIKG-GSPCLOLRSA-N
• XLogP: 6.27
• TPSA: 53.33 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.37
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile (CID 90358057) is (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile.

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

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

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

The InChIKey is DYEBJOPAJIEIKG-GSPCLOLRSA-N. The full InChI is InChI=1S/C24H24Cl2N2O2/c1-3-6-20(15-27)28-22(16-10-12-18(25)13-11-16)23(17-8-5-9-19(26)14-17)30-21(7-4-2)24(28)29/h4-5,8-14,20-23H,2-3,6-7H2,1H3/t20-,21+,22-,23+/m0/s1.

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

(2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile has a molecular weight of 443.37 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2R,3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]pentanenitrile is sourced from PubChem (CID 90358057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).