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

C27H31FN2O4 — CID 28821334

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

(5R)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 28821334) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-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-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 28821334
• Molecular Formula: C27H31FN2O4
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.23
• IUPAC Name: (5R)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-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)C[C@@H](C)O3)[C@H]1c1ccc(F)cc1
• InChI: InChI=1S/C27H31FN2O4/c1-4-29(5-2)13-6-14-30-24(18-7-10-21(28)11-8-18)23(26(32)27(30)33)25(31)19-9-12-22-20(16-19)15-17(3)34-22/h7-12,16-17,24,31H,4-6,13-15H2,1-3H3/t17-,24-/m1/s1
• InChIKey: AVKSHEGEFKLOLC-MZNJEOGPSA-N
• XLogP: 4.30
• 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	466.55
LogP ≤ 5	4.30
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-fluorophenyl)-4-[hydroxy-[(2R)-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-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 28821334) is (5R)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-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-fluorophenyl)-4-[hydroxy-[(2R)-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-fluorophenyl)-4-[hydroxy-[(2R)-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)C[C@@H](C)O3)[C@H]1c1ccc(F)cc1.

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

The InChIKey is AVKSHEGEFKLOLC-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-4-29(5-2)13-6-14-30-24(18-7-10-21(28)11-8-18)23(26(32)27(30)33)25(31)19-9-12-22-20(16-19)15-17(3)34-22/h7-12,16-17,24,31H,4-6,13-15H2,1-3H3/t17-,24-/m1/s1.

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

(5R)-1-[3-(diethylamino)propyl]-5-(4-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 466.55 g/mol, XLogP of 4.30, 8 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-fluorophenyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 28821334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).