(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

C32H41NO7 — CID 98128759

About (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98128759) has the molecular formula C32H41NO7 and a molecular weight of 551.68 g/mol. Its IUPAC name is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 98128759
• Molecular Formula: C32H41NO7
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.29
• IUPAC Name: (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1
• InChI: InChI=1S/C32H41NO7/c1-5-6-16-38-24-12-9-22(10-13-24)30(34)28-29(33(32(36)31(28)35)20-25-8-7-17-39-25)23-11-14-26(27(19-23)37-4)40-18-15-21(2)3/h9-14,19,21,25,29,34H,5-8,15-18,20H2,1-4H3/t25-,29+/m1/s1
• InChIKey: RRTQLQBUUDPJBY-IRPSRAIASA-N
• XLogP: 5.90
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	5.90
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 (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98128759) is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCCCOc1ccc(C(O)=C2C(=O)C(=O)N(C[C@H]3CCCO3)[C@H]2c2ccc(OCCC(C)C)c(OC)c2)cc1.

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

The InChIKey is RRTQLQBUUDPJBY-IRPSRAIASA-N. The full InChI is InChI=1S/C32H41NO7/c1-5-6-16-38-24-12-9-22(10-13-24)30(34)28-29(33(32(36)31(28)35)20-25-8-7-17-39-25)23-11-14-26(27(19-23)37-4)40-18-15-21(2)3/h9-14,19,21,25,29,34H,5-8,15-18,20H2,1-4H3/t25-,29+/m1/s1.

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 551.68 g/mol, XLogP of 5.90, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-[3-methoxy-4-(3-methylbutoxy)phenyl]-1-[[(2R)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98128759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).