(5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C27H21Cl2NO4 — CID 41040268

About (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41040268) has the molecular formula C27H21Cl2NO4 and a molecular weight of 494.37 g/mol. Its IUPAC name is (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 41040268
• Molecular Formula: C27H21Cl2NO4
• Molecular Weight: 494.37 g/mol
• Exact Mass: 493.08
• IUPAC Name: (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: C[C@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1
• InChI: InChI=1S/C27H21Cl2NO4/c1-15-11-19-12-18(8-10-22(19)34-15)25(31)23-24(17-7-9-20(28)21(29)13-17)30(27(33)26(23)32)14-16-5-3-2-4-6-16/h2-10,12-13,15,24,31H,11,14H2,1H3/t15-,24-/m0/s1
• InChIKey: UEIAWULNEOUWDL-OWJWWREXSA-N
• XLogP: 5.94
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.37
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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 (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 41040268) is (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is C[C@H]1Cc2cc(C(O)=C3C(=O)C(=O)N(Cc4ccccc4)[C@H]3c3ccc(Cl)c(Cl)c3)ccc2O1.

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

The InChIKey is UEIAWULNEOUWDL-OWJWWREXSA-N. The full InChI is InChI=1S/C27H21Cl2NO4/c1-15-11-19-12-18(8-10-22(19)34-15)25(31)23-24(17-7-9-20(28)21(29)13-17)30(27(33)26(23)32)14-16-5-3-2-4-6-16/h2-10,12-13,15,24,31H,11,14H2,1H3/t15-,24-/m0/s1.

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

(5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 494.37 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-benzyl-5-(3,4-dichlorophenyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41040268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).