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

C27H31ClN2O4 — CID 3462092

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

5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 3462092) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 3462092
• Molecular Formula: C27H31ClN2O4
• Molecular Weight: 483.01 g/mol
• Exact Mass: 482.20
• IUPAC Name: 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1cccc(Cl)c1
• InChI: InChI=1S/C27H31ClN2O4/c1-4-29(5-2)12-7-13-30-24(18-8-6-9-21(28)16-18)23(26(32)27(30)33)25(31)19-10-11-22-20(15-19)14-17(3)34-22/h6,8-11,15-17,24,31H,4-5,7,12-14H2,1-3H3
• InChIKey: KMUKALLHNORLQF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.01
LogP ≤ 5	4.82
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-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione (CID 3462092) is 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)CC(C)O3)C1c1cccc(Cl)c1.

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

The InChIKey is KMUKALLHNORLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-4-29(5-2)12-7-13-30-24(18-8-6-9-21(28)16-18)23(26(32)27(30)33)25(31)19-10-11-22-20(15-19)14-17(3)34-22/h6,8-11,15-17,24,31H,4-5,7,12-14H2,1-3H3.

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

5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 483.01 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 3462092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).