(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

C30H40N2O5 — CID 6310267

About (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione

(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (PubChem CID 6310267) has the molecular formula C30H40N2O5 and a molecular weight of 508.66 g/mol. Its IUPAC name is (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 6310267
• Molecular Formula: C30H40N2O5
• Molecular Weight: 508.66 g/mol
• Exact Mass: 508.29
• IUPAC Name: (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C30H40N2O5/c1-7-31(8-2)16-17-32-27(22-10-13-24(14-11-22)36-9-3)26(29(34)30(32)35)28(33)23-12-15-25(21(6)18-23)37-19-20(4)5/h10-15,18,20,27,33H,7-9,16-17,19H2,1-6H3/b28-26-
• InChIKey: OGJVQMBJJSQDLE-SGEDCAFJSA-N
• XLogP: 5.19
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.66
LogP ≤ 5	5.19
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 (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione (CID 6310267) is (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc(OCC(C)C)c(C)c3)C(=O)C(=O)N2CCN(CC)CC)cc1.

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

The InChIKey is OGJVQMBJJSQDLE-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H40N2O5/c1-7-31(8-2)16-17-32-27(22-10-13-24(14-11-22)36-9-3)26(29(34)30(32)35)28(33)23-12-15-25(21(6)18-23)37-19-20(4)5/h10-15,18,20,27,33H,7-9,16-17,19H2,1-6H3/b28-26-.

What are the key properties of (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione?

(4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 508.66 g/mol, XLogP of 5.19, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[2-(diethylamino)ethyl]-5-(4-ethoxyphenyl)-4-[hydroxy-[3-methyl-4-(2-methylpropoxy)phenyl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 6310267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).