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

C29H36N2O4 — CID 4503276

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

5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4503276) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4503276
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccc(C(C)(C)C)cc3)ccc2O1
• InChI: InChI=1S/C29H36N2O4/c1-18-16-21-17-20(10-13-23(21)35-18)26(32)24-25(19-8-11-22(12-9-19)29(2,3)4)31(28(34)27(24)33)15-7-14-30(5)6/h8-13,17-18,25,32H,7,14-16H2,1-6H3
• InChIKey: IHHNZVFSJUREAP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.68
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 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4503276) is 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CC1Cc2cc(C(O)=C3C(=O)C(=O)N(CCCN(C)C)C3c3ccc(C(C)(C)C)cc3)ccc2O1.

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

The InChIKey is IHHNZVFSJUREAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-18-16-21-17-20(10-13-23(21)35-18)26(32)24-25(19-8-11-22(12-9-19)29(2,3)4)31(28(34)27(24)33)15-7-14-30(5)6/h8-13,17-18,25,32H,7,14-16H2,1-6H3.

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

5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 476.62 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 4503276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).