(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

C33H38N2O5 — CID 98317542

About (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 98317542) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98317542
• Molecular Formula: C33H38N2O5
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.28
• IUPAC Name: (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(25-13-16-27(17-14-25)39-7-3)29(32(37)33(35)38)31(36)26-15-18-28(23(4)21-26)40-22-24-11-9-8-10-12-24/h8-18,21,30,36H,5-7,19-20,22H2,1-4H3/b31-29+/t30-/m0/s1
• InChIKey: QNBXSOUWAQOUPZ-QMMFTLRZSA-N
• XLogP: 5.74
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	5.74
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': '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-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione (CID 98317542) is (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2/C(=C(\O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1.

What is the InChIKey of (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is QNBXSOUWAQOUPZ-QMMFTLRZSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-34(6-2)19-20-35-30(25-13-16-27(17-14-25)39-7-3)29(32(37)33(35)38)31(36)26-15-18-28(23(4)21-26)40-22-24-11-9-8-10-12-24/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-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione?

(4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 542.68 g/mol, XLogP of 5.74, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98317542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).