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

C30H29NO6 — CID 51047994

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

(4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 51047994) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 51047994
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC
• InChI: InChI=1S/C30H29NO6/c1-4-36-24-13-10-20(16-25(24)35-3)27-26(28(32)21-11-12-23-22(15-21)14-18(2)37-23)29(33)30(34)31(27)17-19-8-6-5-7-9-19/h5-13,15-16,18,27,32H,4,14,17H2,1-3H3/b28-26-
• InChIKey: BZEVNNFCKFMRSS-SGEDCAFJSA-N
• XLogP: 5.04
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	5.04
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 51047994) is (4Z)-1-benzyl-5-(4-ethoxy-3-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-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2Cc2ccccc2)cc1OC.

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

The InChIKey is BZEVNNFCKFMRSS-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO6/c1-4-36-24-13-10-20(16-25(24)35-3)27-26(28(32)21-11-12-23-22(15-21)14-18(2)37-23)29(33)30(34)31(27)17-19-8-6-5-7-9-19/h5-13,15-16,18,27,32H,4,14,17H2,1-3H3/b28-26-.

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

(4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-benzyl-5-(4-ethoxy-3-methoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 51047994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).