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

C33H35NO5 — CID 41031043

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

(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (PubChem CID 41031043) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• PubChem CID: 41031043
• Molecular Formula: C33H35NO5
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.25
• IUPAC Name: (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione
• SMILES: CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1
• InChI: InChI=1S/C33H35NO5/c1-3-4-8-18-38-27-13-9-12-24(21-27)30-29(31(35)25-14-15-28-26(20-25)19-22(2)39-28)32(36)33(37)34(30)17-16-23-10-6-5-7-11-23/h5-7,9-15,20-22,30,35H,3-4,8,16-19H2,1-2H3/t22-,30+/m1/s1
• InChIKey: BSUDCSNARKTNDZ-RCRUUEGKSA-N
• XLogP: 6.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.24
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': 'Aliphatic_long_chain', '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)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione?

The IUPAC name of (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione (CID 41031043) is (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is CCCCCOc1cccc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCc2ccccc2)c1.

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

The InChIKey is BSUDCSNARKTNDZ-RCRUUEGKSA-N. The full InChI is InChI=1S/C33H35NO5/c1-3-4-8-18-38-27-13-9-12-24(21-27)30-29(31(35)25-14-15-28-26(20-25)19-22(2)39-28)32(36)33(37)34(30)17-16-23-10-6-5-7-11-23/h5-7,9-15,20-22,30,35H,3-4,8,16-19H2,1-2H3/t22-,30+/m1/s1.

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

(5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione has a molecular weight of 525.65 g/mol, XLogP of 6.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-5-(3-pentoxyphenyl)-1-(2-phenylethyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41031043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).