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

C29H36N2O4 — CID 28821857

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

(5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 28821857) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 28821857
• Molecular Formula: C29H36N2O4
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.27
• IUPAC Name: (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1
• InChI: InChI=1S/C29H36N2O4/c1-5-20-9-11-21(12-10-20)26-25(27(32)22-13-14-24-23(18-22)17-19(4)35-24)28(33)29(34)31(26)16-8-15-30(6-2)7-3/h9-14,18-19,26,32H,5-8,15-17H2,1-4H3/t19-,26+/m0/s1
• InChIKey: FLQMPLTZZOWLRH-AFMDSPMNSA-N
• XLogP: 4.73
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.73
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 (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 28821857) is (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCCN(CC)CC)cc1.

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

The InChIKey is FLQMPLTZZOWLRH-AFMDSPMNSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-5-20-9-11-21(12-10-20)26-25(27(32)22-13-14-24-23(18-22)17-19(4)35-24)28(33)29(34)31(26)16-8-15-30(6-2)7-3/h9-14,18-19,26,32H,5-8,15-17H2,1-4H3/t19-,26+/m0/s1.

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

(5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-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 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-(diethylamino)propyl]-5-(4-ethylphenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28821857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).