4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C31H41NO7 — CID 4633457

About 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 4633457) has the molecular formula C31H41NO7 and a molecular weight of 539.67 g/mol. Its IUPAC name is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 4633457
• Molecular Formula: C31H41NO7
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.29
• IUPAC Name: 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCCC(C)C)c(OC)c2)c1
• InChI: InChI=1S/C31H41NO7/c1-6-7-17-38-24-11-8-10-23(19-24)29(33)27-28(32(15-9-16-36-4)31(35)30(27)34)22-12-13-25(26(20-22)37-5)39-18-14-21(2)3/h8,10-13,19-21,28,33H,6-7,9,14-18H2,1-5H3
• InChIKey: VDUQACMCOSXSFP-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	5.76
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': 'Aliphatic_long_chain', '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-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 4633457) is 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is CCCCOc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC)C2c2ccc(OCCC(C)C)c(OC)c2)c1.

What is the InChIKey of 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is VDUQACMCOSXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO7/c1-6-7-17-38-24-11-8-10-23(19-24)29(33)27-28(32(15-9-16-36-4)31(35)30(27)34)22-12-13-25(26(20-22)37-5)39-18-14-21(2)3/h8,10-13,19-21,28,33H,6-7,9,14-18H2,1-5H3.

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

4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 539.67 g/mol, XLogP of 5.76, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 4633457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).