(4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C33H44N2O6 — CID 98378260

About (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98378260) has the molecular formula C33H44N2O6 and a molecular weight of 564.72 g/mol. Its IUPAC name is (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98378260
• Molecular Formula: C33H44N2O6
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.32
• IUPAC Name: (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C
• InChI: InChI=1S/C33H44N2O6/c1-7-34(8-2)15-16-35-30(23-10-13-27(28(20-23)39-9-3)40-17-14-21(4)5)29(32(37)33(35)38)31(36)24-11-12-26-25(19-24)18-22(6)41-26/h10-13,19-22,30,36H,7-9,14-18H2,1-6H3/b31-29+/t22-,30+/m0/s1
• InChIKey: IPGDKDCXHZIEOB-QOISPNJLSA-N
• XLogP: 5.60
• TPSA: 88.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	5.60
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 (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98378260) is (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-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)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1cc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN(CC)CC)ccc1OCCC(C)C.

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

The InChIKey is IPGDKDCXHZIEOB-QOISPNJLSA-N. The full InChI is InChI=1S/C33H44N2O6/c1-7-34(8-2)15-16-35-30(23-10-13-27(28(20-23)39-9-3)40-17-14-21(4)5)29(32(37)33(35)38)31(36)24-11-12-26-25(19-24)18-22(6)41-26/h10-13,19-22,30,36H,7-9,14-18H2,1-6H3/b31-29+/t22-,30+/m0/s1.

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

(4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 564.72 g/mol, XLogP of 5.60, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-1-[2-(diethylamino)ethyl]-5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98378260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).