(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

C33H38N2O4 — CID 98350273

About (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98350273) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98350273
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C33H38N2O4/c1-5-24-11-13-26(14-12-24)30-29(32(37)33(38)35(30)20-19-34(6-2)7-3)31(36)27-15-17-28(18-16-27)39-22-25-10-8-9-23(4)21-25/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3/b31-29+/t30-/m0/s1
• InChIKey: FPNVPYRNFMOTNS-QMMFTLRZSA-N
• XLogP: 5.90
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	5.90
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 (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione (CID 98350273) is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4cccc(C)c4)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1.

What is the InChIKey of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is FPNVPYRNFMOTNS-QMMFTLRZSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-5-24-11-13-26(14-12-24)30-29(32(37)33(38)35(30)20-19-34(6-2)7-3)31(36)27-15-17-28(18-16-27)39-22-25-10-8-9-23(4)21-25/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3/b31-29+/t30-/m0/s1.

What are the key properties of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione?

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 526.68 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethylphenyl)-4-[hydroxy-[4-[(3-methylphenyl)methoxy]phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98350273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).