N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide

C24H26Cl2N2O3 — CID 118632032

About N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide

N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide (PubChem CID 118632032) has the molecular formula C24H26Cl2N2O3 and a molecular weight of 461.39 g/mol. Its IUPAC name is N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide
• PubChem CID: 118632032
• Molecular Formula: C24H26Cl2N2O3
• Molecular Weight: 461.39 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide
• SMILES: C=CC[C@H]1OC(c2cccc(Cl)c2)[C@H](c2ccc(Cl)cc2)N([C@@H](CCC)NC=O)C1=O
• InChI: InChI=1S/C24H26Cl2N2O3/c1-3-6-20-24(30)28(21(7-4-2)27-15-29)22(16-10-12-18(25)13-11-16)23(31-20)17-8-5-9-19(26)14-17/h3,5,8-15,20-23H,1,4,6-7H2,2H3,(H,27,29)/t20-,21+,22+,23?/m1/s1
• InChIKey: KFDVMKFEVHGANE-ZFSMBLLKSA-N
• XLogP: 5.45
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.39
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide?

The IUPAC name of N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide (CID 118632032) is N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide.

What is the SMILES notation for N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide?

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

What is the InChIKey of N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide?

The InChIKey is KFDVMKFEVHGANE-ZFSMBLLKSA-N. The full InChI is InChI=1S/C24H26Cl2N2O3/c1-3-6-20-24(30)28(21(7-4-2)27-15-29)22(16-10-12-18(25)13-11-16)23(31-20)17-8-5-9-19(26)14-17/h3,5,8-15,20-23H,1,4,6-7H2,2H3,(H,27,29)/t20-,21+,22+,23?/m1/s1.

What are the key properties of N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide?

N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide has a molecular weight of 461.39 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[(3S,6R)-2-(3-chlorophenyl)-3-(4-chlorophenyl)-5-oxo-6-prop-2-enylmorpholin-4-yl]butyl]formamide is sourced from PubChem (CID 118632032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).