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

C27H32N2O6 — CID 4502996

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

5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 4502996) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 5-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 4502996
• Molecular Formula: C27H32N2O6
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.23
• IUPAC Name: 5-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: COc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)c1OC
• InChI: InChI=1S/C27H32N2O6/c1-16-14-18-15-17(10-11-20(18)35-16)24(30)22-23(19-8-6-9-21(33-4)26(19)34-5)29(27(32)25(22)31)13-7-12-28(2)3/h6,8-11,15-16,23,30H,7,12-14H2,1-5H3
• InChIKey: POBNLBYWCOBMSP-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 4502996) is 5-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-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-(2,3-dimethoxyphenyl)-1-[3-(dimethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is COc1cccc(C2C(=C(O)c3ccc4c(c3)CC(C)O4)C(=O)C(=O)N2CCCN(C)C)c1OC.

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

The InChIKey is POBNLBYWCOBMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-16-14-18-15-17(10-11-20(18)35-16)24(30)22-23(19-8-6-9-21(33-4)26(19)34-5)29(27(32)25(22)31)13-7-12-28(2)3/h6,8-11,15-16,23,30H,7,12-14H2,1-5H3.

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

5-(2,3-dimethoxyphenyl)-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 480.56 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,3-dimethoxyphenyl)-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 4502996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).