(5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

C31H25ClN2O4 — CID 41079685

About (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione

(5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 41079685) has the molecular formula C31H25ClN2O4 and a molecular weight of 525.00 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 41079685
• Molecular Formula: C31H25ClN2O4
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.15
• IUPAC Name: (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione
• SMILES: Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)cc2)c1
• InChI: InChI=1S/C31H25ClN2O4/c1-20-4-2-5-22(16-20)19-38-26-10-8-23(9-11-26)29(35)27-28(24-6-3-7-25(32)17-24)34(31(37)30(27)36)18-21-12-14-33-15-13-21/h2-17,28,35H,18-19H2,1H3/t28-/m0/s1
• InChIKey: LNSVVXHWZIPLSQ-NDEPHWFRSA-N
• XLogP: 6.24
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione (CID 41079685) is (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is Cc1cccc(COc2ccc(C(O)=C3C(=O)C(=O)N(Cc4ccncc4)[C@H]3c3cccc(Cl)c3)cc2)c1.

What is the InChIKey of (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is LNSVVXHWZIPLSQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H25ClN2O4/c1-20-4-2-5-22(16-20)19-38-26-10-8-23(9-11-26)29(35)27-28(24-6-3-7-25(32)17-24)34(31(37)30(27)36)18-21-12-14-33-15-13-21/h2-17,28,35H,18-19H2,1H3/t28-/m0/s1.

What are the key properties of (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione?

(5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 525.00 g/mol, XLogP of 6.24, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-chlorophenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]-1-(pyridin-4-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41079685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).