(5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

C25H20ClNO5 — CID 41064945

About (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione

(5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 41064945) has the molecular formula C25H20ClNO5 and a molecular weight of 449.89 g/mol. Its IUPAC name is (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 41064945
• Molecular Formula: C25H20ClNO5
• Molecular Weight: 449.89 g/mol
• Exact Mass: 449.10
• IUPAC Name: (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-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(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1
• InChI: InChI=1S/C25H20ClNO5/c1-14-10-17-11-16(7-8-20(17)32-14)23(28)21-22(15-4-2-5-18(26)12-15)27(25(30)24(21)29)13-19-6-3-9-31-19/h2-9,11-12,14,22,28H,10,13H2,1H3/t14-,22+/m1/s1
• InChIKey: JBVYEZXSXVCQOM-PEBXRYMYSA-N
• XLogP: 4.88
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.89
LogP ≤ 5	4.88
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 (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 41064945) is (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-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(Cc4ccco4)[C@H]3c3cccc(Cl)c3)ccc2O1.

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

The InChIKey is JBVYEZXSXVCQOM-PEBXRYMYSA-N. The full InChI is InChI=1S/C25H20ClNO5/c1-14-10-17-11-16(7-8-20(17)32-14)23(28)21-22(15-4-2-5-18(26)12-15)27(25(30)24(21)29)13-19-6-3-9-31-19/h2-9,11-12,14,22,28H,10,13H2,1H3/t14-,22+/m1/s1.

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

(5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 449.89 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(3-chlorophenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 41064945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).