(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one

C25H27Cl2NO2 — CID 118632043

About (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one

(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one (PubChem CID 118632043) has the molecular formula C25H27Cl2NO2 and a molecular weight of 444.40 g/mol. Its IUPAC name is (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
• PubChem CID: 118632043
• Molecular Formula: C25H27Cl2NO2
• Molecular Weight: 444.40 g/mol
• Exact Mass: 443.14
• IUPAC Name: (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
• SMILES: C=CC[C@H]1O[C@H](c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@H](CC)C2CC2)C1=O
• InChI: InChI=1S/C25H27Cl2NO2/c1-3-6-22-25(29)28(21(4-2)16-9-10-16)23(17-11-13-19(26)14-12-17)24(30-22)18-7-5-8-20(27)15-18/h3,5,7-8,11-16,21-24H,1,4,6,9-10H2,2H3/t21-,22-,23+,24-/m1/s1
• InChIKey: PUQBMLGLNVGGAP-JLLPCOHGSA-N
• XLogP: 6.77
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.40
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one?

The IUPAC name of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one (CID 118632043) is (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one.

What is the SMILES notation for (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one?

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

What is the InChIKey of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one?

The InChIKey is PUQBMLGLNVGGAP-JLLPCOHGSA-N. The full InChI is InChI=1S/C25H27Cl2NO2/c1-3-6-22-25(29)28(21(4-2)16-9-10-16)23(17-11-13-19(26)14-12-17)24(30-22)18-7-5-8-20(27)15-18/h3,5,7-8,11-16,21-24H,1,4,6,9-10H2,2H3/t21-,22-,23+,24-/m1/s1.

What are the key properties of (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one?

(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one has a molecular weight of 444.40 g/mol, XLogP of 6.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 118632043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).