4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

C31H40N2O5 — CID 3262224

About 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione

4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 3262224) has the molecular formula C31H40N2O5 and a molecular weight of 520.67 g/mol. Its IUPAC name is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 3262224
• Molecular Formula: C31H40N2O5
• Molecular Weight: 520.67 g/mol
• Exact Mass: 520.29
• IUPAC Name: 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione
• SMILES: C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1
• InChI: InChI=1S/C31H40N2O5/c1-6-10-20-38-25-15-16-26(22(5)21-25)29(34)27-28(23-11-13-24(14-12-23)37-19-7-2)33(31(36)30(27)35)18-17-32(8-3)9-4/h7,11-16,21,28,34H,2,6,8-10,17-20H2,1,3-5H3
• InChIKey: JOBITKCZQAPMFL-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.67
LogP ≤ 5	5.50
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione (CID 3262224) is 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is C=CCOc1ccc(C2C(=C(O)c3ccc(OCCCC)cc3C)C(=O)C(=O)N2CCN(CC)CC)cc1.

What is the InChIKey of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is JOBITKCZQAPMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O5/c1-6-10-20-38-25-15-16-26(22(5)21-25)29(34)27-28(23-11-13-24(14-12-23)37-19-7-2)33(31(36)30(27)35)18-17-32(8-3)9-4/h7,11-16,21,28,34H,2,6,8-10,17-20H2,1,3-5H3.

What are the key properties of 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione?

4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 520.67 g/mol, XLogP of 5.50, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-butoxy-2-methylphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(4-prop-2-enoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 3262224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).