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

C32H41NO7 — CID 98128745

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (PubChem CID 98128745) 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-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• PubChem CID: 98128745
• Molecular Formula: C32H41NO7
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.29
• IUPAC Name: (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione
• SMILES: CCCCCOc1ccc([C@H]2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC
• InChI: InChI=1S/C32H41NO7/c1-4-6-8-18-40-26-16-13-23(20-27(26)37-3)29-28(31(35)32(36)33(29)21-25-10-9-19-39-25)30(34)22-11-14-24(15-12-22)38-17-7-5-2/h11-16,20,25,29,34H,4-10,17-19,21H2,1-3H3/t25-,29-/m0/s1
• InChIKey: FEJGBVKJWZSKFN-SVEHJYQDSA-N
• XLogP: 6.04
• TPSA: 94.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	6.04
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-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione (CID 98128745) is (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is CCCCCOc1ccc([C@H]2C(=C(O)c3ccc(OCCCC)cc3)C(=O)C(=O)N2C[C@@H]2CCCO2)cc1OC.

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

The InChIKey is FEJGBVKJWZSKFN-SVEHJYQDSA-N. The full InChI is InChI=1S/C32H41NO7/c1-4-6-8-18-40-26-16-13-23(20-27(26)37-3)29-28(31(35)32(36)33(29)21-25-10-9-19-39-25)30(34)22-11-14-24(15-12-22)38-17-7-5-2/h11-16,20,25,29,34H,4-10,17-19,21H2,1-3H3/t25-,29-/m0/s1.

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

(5S)-4-[(4-butoxyphenyl)-hydroxymethylidene]-5-(3-methoxy-4-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione has a molecular weight of 551.68 g/mol, XLogP of 6.04, 14 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-pentoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 98128745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).