(4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

C27H22BrNO7 — CID 98327182

About (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (PubChem CID 98327182) has the molecular formula C27H22BrNO7 and a molecular weight of 552.38 g/mol. Its IUPAC name is (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98327182
• Molecular Formula: C27H22BrNO7
• Molecular Weight: 552.38 g/mol
• Exact Mass: 551.06
• IUPAC Name: (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O
• InChI: InChI=1S/C27H22BrNO7/c1-34-21-13-17(11-18(28)25(21)31)23-22(24(30)16-7-8-19-20(12-16)36-10-9-35-19)26(32)27(33)29(23)14-15-5-3-2-4-6-15/h2-8,11-13,23,30-31H,9-10,14H2,1H3/b24-22+/t23-/m1/s1
• InChIKey: VFDIVLNKVRBDIP-ZHHPLPSFSA-N
• XLogP: 4.56
• TPSA: 105.53 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	552.38
LogP ≤ 5	4.56
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,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione (CID 98327182) is (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is COc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2Cc2ccccc2)cc(Br)c1O.

What is the InChIKey of (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

The InChIKey is VFDIVLNKVRBDIP-ZHHPLPSFSA-N. The full InChI is InChI=1S/C27H22BrNO7/c1-34-21-13-17(11-18(28)25(21)31)23-22(24(30)16-7-8-19-20(12-16)36-10-9-35-19)26(32)27(33)29(23)14-15-5-3-2-4-6-15/h2-8,11-13,23,30-31H,9-10,14H2,1H3/b24-22+/t23-/m1/s1.

What are the key properties of (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione?

(4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione has a molecular weight of 552.38 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-benzyl-5-(3-bromo-4-hydroxy-5-methoxyphenyl)-4-[2,3-dihydro-1,4-benzodioxin-6-yl(hydroxy)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98327182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).