(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

C25H26BrNO7 — CID 51048137

About (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (PubChem CID 51048137) has the molecular formula C25H26BrNO7 and a molecular weight of 532.39 g/mol. Its IUPAC name is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• PubChem CID: 51048137
• Molecular Formula: C25H26BrNO7
• Molecular Weight: 532.39 g/mol
• Exact Mass: 531.09
• IUPAC Name: (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1cc(Br)c(O)c(OC)c1
• InChI: InChI=1S/C25H26BrNO7/c1-13-9-15-10-14(5-6-18(15)34-13)22(28)20-21(16-11-17(26)23(29)19(12-16)33-3)27(7-4-8-32-2)25(31)24(20)30/h5-6,10-13,21,28-29H,4,7-9H2,1-3H3/b22-20-
• InChIKey: AXOCQWXZFRNRQC-XDOYNYLZSA-N
• XLogP: 3.94
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.39
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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 (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione (CID 51048137) is (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1cc(Br)c(O)c(OC)c1.

What is the InChIKey of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

The InChIKey is AXOCQWXZFRNRQC-XDOYNYLZSA-N. The full InChI is InChI=1S/C25H26BrNO7/c1-13-9-15-10-14(5-6-18(15)34-13)22(28)20-21(16-11-17(26)23(29)19(12-16)33-3)27(7-4-8-32-2)25(31)24(20)30/h5-6,10-13,21,28-29H,4,7-9H2,1-3H3/b22-20-.

What are the key properties of (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione?

(4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione has a molecular weight of 532.39 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 51048137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).