(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

C27H23BrN2O6 — CID 98325493

About (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione

(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (PubChem CID 98325493) has the molecular formula C27H23BrN2O6 and a molecular weight of 551.39 g/mol. Its IUPAC name is (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• PubChem CID: 98325493
• Molecular Formula: C27H23BrN2O6
• Molecular Weight: 551.39 g/mol
• Exact Mass: 550.07
• IUPAC Name: (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione
• SMILES: COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O
• InChI: InChI=1S/C27H23BrN2O6/c1-14-8-17-9-16(5-6-20(17)36-14)24(31)22-23(18-10-19(28)25(32)21(11-18)35-2)30(27(34)26(22)33)13-15-4-3-7-29-12-15/h3-7,9-12,14,23,31-32H,8,13H2,1-2H3/b24-22+/t14-,23+/m1/s1
• InChIKey: RHQIXUSJAMVBKZ-HPASZNQBSA-N
• XLogP: 4.50
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.39
LogP ≤ 5	4.50
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione (CID 98325493) is (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is COc1cc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2cccnc2)cc(Br)c1O.

What is the InChIKey of (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione?

The InChIKey is RHQIXUSJAMVBKZ-HPASZNQBSA-N. The full InChI is InChI=1S/C27H23BrN2O6/c1-14-8-17-9-16(5-6-20(17)36-14)24(31)22-23(18-10-19(28)25(32)21(11-18)35-2)30(27(34)26(22)33)13-15-4-3-7-29-12-15/h3-7,9-12,14,23,31-32H,8,13H2,1-2H3/b24-22+/t14-,23+/m1/s1.

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

(4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione has a molecular weight of 551.39 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(pyridin-3-ylmethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 98325493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).