(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C30H40N2O6 — CID 108691710

About (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108691710) has the molecular formula C30H40N2O6 and a molecular weight of 524.66 g/mol. Its IUPAC name is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108691710
• Molecular Formula: C30H40N2O6
• Molecular Weight: 524.66 g/mol
• Exact Mass: 524.29
• IUPAC Name: (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)C)c2)c(OCC)c1
• InChI: InChI=1S/C30H40N2O6/c1-7-31(8-2)16-17-32-27(21-12-11-13-23(18-21)38-20(5)6)26(29(34)30(32)35)28(33)24-15-14-22(36-9-3)19-25(24)37-10-4/h11-15,18-20,27,33H,7-10,16-17H2,1-6H3/b28-26+
• InChIKey: DUKYTZSRGDYZHD-BYCLXTJYSA-N
• XLogP: 5.03
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.66
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108691710) is (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCOc1ccc(/C(O)=C2\C(=O)C(=O)N(CCN(CC)CC)C2c2cccc(OC(C)C)c2)c(OCC)c1.

What is the InChIKey of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is DUKYTZSRGDYZHD-BYCLXTJYSA-N. The full InChI is InChI=1S/C30H40N2O6/c1-7-31(8-2)16-17-32-27(21-12-11-13-23(18-21)38-20(5)6)26(29(34)30(32)35)28(33)24-15-14-22(36-9-3)19-25(24)37-10-4/h11-15,18-20,27,33H,7-10,16-17H2,1-6H3/b28-26+.

What are the key properties of (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 524.66 g/mol, XLogP of 5.03, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(2,4-diethoxyphenyl)-hydroxymethylidene]-1-[2-(diethylamino)ethyl]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108691710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).