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

C27H31N3O6 — CID 28803379

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

(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (PubChem CID 28803379) has the molecular formula C27H31N3O6 and a molecular weight of 493.56 g/mol. Its IUPAC name is (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• PubChem CID: 28803379
• Molecular Formula: C27H31N3O6
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.22
• IUPAC Name: (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione
• SMILES: CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C27H31N3O6/c1-4-28(5-2)12-7-13-29-24(18-8-6-9-21(16-18)30(34)35)23(26(32)27(29)33)25(31)19-10-11-22-20(15-19)14-17(3)36-22/h6,8-11,15-17,24,31H,4-5,7,12-14H2,1-3H3/t17-,24-/m1/s1
• InChIKey: ABCLDQRKKJDOBD-MZNJEOGPSA-N
• XLogP: 4.07
• TPSA: 113.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	4.07
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione (CID 28803379) is (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is CCN(CC)CCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@@H](C)O3)[C@H]1c1cccc([N+](=O)[O-])c1.

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

The InChIKey is ABCLDQRKKJDOBD-MZNJEOGPSA-N. The full InChI is InChI=1S/C27H31N3O6/c1-4-28(5-2)12-7-13-29-24(18-8-6-9-21(16-18)30(34)35)23(26(32)27(29)33)25(31)19-10-11-22-20(15-19)14-17(3)36-22/h6,8-11,15-17,24,31H,4-5,7,12-14H2,1-3H3/t17-,24-/m1/s1.

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

(5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione has a molecular weight of 493.56 g/mol, XLogP of 4.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-nitrophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 28803379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).