(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

C27H26BrNO6 — CID 7829242

About (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 7829242) has the molecular formula C27H26BrNO6 and a molecular weight of 540.41 g/mol. Its IUPAC name is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 7829242
• Molecular Formula: C27H26BrNO6
• Molecular Weight: 540.41 g/mol
• Exact Mass: 539.09
• IUPAC Name: (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC
• InChI: InChI=1S/C27H26BrNO6/c1-3-4-13-35-21-12-9-18(15-22(21)33-2)24-23(25(30)17-7-10-19(28)11-8-17)26(31)27(32)29(24)16-20-6-5-14-34-20/h5-12,14-15,24,30H,3-4,13,16H2,1-2H3/t24-/m1/s1
• InChIKey: VDJBKEJWYZWZFB-XMMPIXPASA-N
• XLogP: 5.85
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.41
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione (CID 7829242) is (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The canonical SMILES for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2C(=C(O)c3ccc(Br)cc3)C(=O)C(=O)N2Cc2ccco2)cc1OC.

What is the InChIKey of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is VDJBKEJWYZWZFB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26BrNO6/c1-3-4-13-35-21-12-9-18(15-22(21)33-2)24-23(25(30)17-7-10-19(28)11-8-17)26(31)27(32)29(24)16-20-6-5-14-34-20/h5-12,14-15,24,30H,3-4,13,16H2,1-2H3/t24-/m1/s1.

What are the key properties of (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione?

(5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 540.41 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[(4-bromophenyl)-hydroxymethylidene]-5-(4-butoxy-3-methoxyphenyl)-1-(furan-2-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 7829242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).