(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione

C31H34N2O5 — CID 40845574

About (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 40845574) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 g/mol. Its IUPAC name is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 40845574
• Molecular Formula: C31H34N2O5
• Molecular Weight: 514.62 g/mol
• Exact Mass: 514.25
• IUPAC Name: (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1
• InChI: InChI=1S/C31H34N2O5/c1-21-9-11-24(12-10-21)29(34)27-28(33(18-17-32(3)4)31(36)30(27)35)23-13-15-25(16-14-23)37-19-20-38-26-8-6-5-7-22(26)2/h5-16,28,34H,17-20H2,1-4H3/t28-/m0/s1
• InChIKey: JWEGULAZONTTAU-NDEPHWFRSA-N
• XLogP: 4.74
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.62
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione (CID 40845574) is (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione is Cc1ccc(C(O)=C2C(=O)C(=O)N(CCN(C)C)[C@H]2c2ccc(OCCOc3ccccc3C)cc2)cc1.

What is the InChIKey of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione?

The InChIKey is JWEGULAZONTTAU-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-21-9-11-24(12-10-21)29(34)27-28(33(18-17-32(3)4)31(36)30(27)35)23-13-15-25(16-14-23)37-19-20-38-26-8-6-5-7-22(26)2/h5-16,28,34H,17-20H2,1-4H3/t28-/m0/s1.

What are the key properties of (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione?

(5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 514.62 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-[2-(dimethylamino)ethyl]-4-[hydroxy-(4-methylphenyl)methylidene]-5-[4-[2-(2-methylphenoxy)ethoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 40845574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).