(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C32H42N2O6 — CID 98317004

About (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98317004) has the molecular formula C32H42N2O6 and a molecular weight of 550.70 g/mol. Its IUPAC name is (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98317004
• Molecular Formula: C32H42N2O6
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.30
• IUPAC Name: (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC
• InChI: InChI=1S/C32H42N2O6/c1-6-9-17-39-26-14-11-22(20-27(26)38-5)29-28(30(35)23-12-13-25-24(19-23)18-21(4)40-25)31(36)32(37)34(29)16-10-15-33(7-2)8-3/h11-14,19-21,29,35H,6-10,15-18H2,1-5H3/b30-28+/t21-,29+/m0/s1
• InChIKey: GYGJZTOGWTYGRX-YJMWBXFMSA-N
• XLogP: 5.35
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	5.35
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': 'Aliphatic_long_chain', '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 (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98317004) is (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1OC.

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

The InChIKey is GYGJZTOGWTYGRX-YJMWBXFMSA-N. The full InChI is InChI=1S/C32H42N2O6/c1-6-9-17-39-26-14-11-22(20-27(26)38-5)29-28(30(35)23-12-13-25-24(19-23)18-21(4)40-25)31(36)32(37)34(29)16-10-15-33(7-2)8-3/h11-14,19-21,29,35H,6-10,15-18H2,1-5H3/b30-28+/t21-,29+/m0/s1.

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

(4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 550.70 g/mol, XLogP of 5.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-butoxy-3-methoxyphenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98317004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).