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

C27H22ClNO6 — CID 108688709

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

(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108688709) has the molecular formula C27H22ClNO6 and a molecular weight of 491.93 g/mol. Its IUPAC name is (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108688709
• Molecular Formula: C27H22ClNO6
• Molecular Weight: 491.93 g/mol
• Exact Mass: 491.11
• IUPAC Name: (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1O
• InChI: InChI=1S/C27H22ClNO6/c1-14-11-17-12-16(4-9-21(17)35-14)25(31)23-24(15-3-10-22(34-2)20(30)13-15)29(27(33)26(23)32)19-7-5-18(28)6-8-19/h3-10,12-14,24,30-31H,11H2,1-2H3/b25-23-
• InChIKey: YVRIBZNITPIPEX-BZZOAKBMSA-N
• XLogP: 5.00
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.93
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 108688709) is (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is COc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2c2ccc(Cl)cc2)cc1O.

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

The InChIKey is YVRIBZNITPIPEX-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H22ClNO6/c1-14-11-17-12-16(4-9-21(17)35-14)25(31)23-24(15-3-10-22(34-2)20(30)13-15)29(27(33)26(23)32)19-7-5-18(28)6-8-19/h3-10,12-14,24,30-31H,11H2,1-2H3/b25-23-.

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

(4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 491.93 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-chlorophenyl)-5-(3-hydroxy-4-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108688709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).