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

C30H29NO5 — CID 46859006

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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 46859006) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 46859006
• Molecular Formula: C30H29NO5
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.20
• IUPAC Name: (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1
• InChI: InChI=1S/C30H29NO5/c1-3-35-24-12-9-21(10-13-24)27-26(28(32)22-11-14-25-23(18-22)17-19(2)36-25)29(33)30(34)31(27)16-15-20-7-5-4-6-8-20/h4-14,18-19,27,32H,3,15-17H2,1-2H3/b28-26-
• InChIKey: NFZOUNWDGWQZPF-SGEDCAFJSA-N
• XLogP: 5.07
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 46859006) is (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCOc1ccc(C2/C(=C(/O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCc2ccccc2)cc1.

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

The InChIKey is NFZOUNWDGWQZPF-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO5/c1-3-35-24-12-9-21(10-13-24)27-26(28(32)22-11-14-25-23(18-22)17-19(2)36-25)29(33)30(34)31(27)16-15-20-7-5-4-6-8-20/h4-14,18-19,27,32H,3,15-17H2,1-2H3/b28-26-.

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

(4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 483.56 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-ethoxyphenyl)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 46859006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).