4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

C29H32N2O7 — CID 4921669

About 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (PubChem CID 4921669) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• PubChem CID: 4921669
• Molecular Formula: C29H32N2O7
• Molecular Weight: 520.58 g/mol
• Exact Mass: 520.22
• IUPAC Name: 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OCCC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C29H32N2O7/c1-6-36-21-10-7-19(8-11-21)27(32)25-26(31(29(34)28(25)33)24-15-18(4)38-30-24)20-9-12-22(23(16-20)35-5)37-14-13-17(2)3/h7-12,15-17,26,32H,6,13-14H2,1-5H3
• InChIKey: LSBACRVIMTVQHE-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 111.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.58
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione (CID 4921669) is 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione.

What is the SMILES notation for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The canonical SMILES for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is CCOc1ccc(C(O)=C2C(=O)C(=O)N(c3cc(C)on3)C2c2ccc(OCCC(C)C)c(OC)c2)cc1.

What is the InChIKey of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

The InChIKey is LSBACRVIMTVQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-6-36-21-10-7-19(8-11-21)27(32)25-26(31(29(34)28(25)33)24-15-18(4)38-30-24)20-9-12-22(23(16-20)35-5)37-14-13-17(2)3/h7-12,15-17,26,32H,6,13-14H2,1-5H3.

What are the key properties of 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione?

4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione has a molecular weight of 520.58 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-ethoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(5-methyl-1,2-oxazol-3-yl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4921669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).