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

C30H29NO5 — CID 108670738

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

(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108670738) has the molecular formula C30H29NO5 and a molecular weight of 483.56 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108670738
• Molecular Formula: C30H29NO5
• Molecular Weight: 483.56 g/mol
• Exact Mass: 483.20
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccc(C(C)(C)C)cc2)c1
• InChI: InChI=1S/C30H29NO5/c1-30(2,3)21-11-8-18(9-12-21)26-25(27(32)20-10-13-24-19(16-20)14-15-36-24)28(33)29(34)31(26)22-6-5-7-23(17-22)35-4/h5-13,16-17,26,32H,14-15H2,1-4H3/b27-25-
• InChIKey: PRWWLKHSVRWJTM-RFBIWTDZSA-N
• XLogP: 5.55
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.56
LogP ≤ 5	5.55
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-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione (CID 108670738) is (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is COc1cccc(N2C(=O)C(=O)/C(=C(\O)c3ccc4c(c3)CCO4)C2c2ccc(C(C)(C)C)cc2)c1.

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

The InChIKey is PRWWLKHSVRWJTM-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H29NO5/c1-30(2,3)21-11-8-18(9-12-21)26-25(27(32)20-10-13-24-19(16-20)14-15-36-24)28(33)29(34)31(26)22-6-5-7-23(17-22)35-4/h5-13,16-17,26,32H,14-15H2,1-4H3/b27-25-.

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

(4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 483.56 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(3-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108670738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).