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

C27H30Cl2N2O4 — CID 98377727

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

(4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98377727) has the molecular formula C27H30Cl2N2O4 and a molecular weight of 517.45 g/mol. Its IUPAC name is (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98377727
• Molecular Formula: C27H30Cl2N2O4
• Molecular Weight: 517.45 g/mol
• Exact Mass: 516.16
• IUPAC Name: (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-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(Cl)c(Cl)c1
• InChI: InChI=1S/C27H30Cl2N2O4/c1-4-30(5-2)11-6-12-31-24(17-7-9-20(28)21(29)15-17)23(26(33)27(31)34)25(32)18-8-10-22-19(14-18)13-16(3)35-22/h7-10,14-16,24,32H,4-6,11-13H2,1-3H3/b25-23+/t16-,24-/m1/s1
• InChIKey: BSPOVRIHIHCGKY-RPUIFAKWSA-N
• XLogP: 5.47
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.45
LogP ≤ 5	5.47
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 (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98377727) is (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-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(Cl)c(Cl)c1.

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

The InChIKey is BSPOVRIHIHCGKY-RPUIFAKWSA-N. The full InChI is InChI=1S/C27H30Cl2N2O4/c1-4-30(5-2)11-6-12-31-24(17-7-9-20(28)21(29)15-17)23(26(33)27(31)34)25(32)18-8-10-22-19(14-18)13-16(3)35-22/h7-10,14-16,24,32H,4-6,11-13H2,1-3H3/b25-23+/t16-,24-/m1/s1.

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

(4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 517.45 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3,4-dichlorophenyl)-1-[3-(diethylamino)propyl]-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98377727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).