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

C27H31NO5 — CID 41040098

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

(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 41040098) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 41040098
• Molecular Formula: C27H31NO5
• Molecular Weight: 449.55 g/mol
• Exact Mass: 449.22
• IUPAC Name: (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C27H31NO5/c1-16(2)18-6-8-19(9-7-18)24-23(26(30)27(31)28(24)12-5-13-32-4)25(29)20-10-11-22-21(15-20)14-17(3)33-22/h6-11,15-17,24,29H,5,12-14H2,1-4H3/t17-,24+/m0/s1
• InChIKey: OHZJRFPOAVXLMJ-BXKMTCNYSA-N
• XLogP: 4.59
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.55
LogP ≤ 5	4.59
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 (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 41040098) is (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)C(=C(O)c2ccc3c(c2)C[C@H](C)O3)[C@H]1c1ccc(C(C)C)cc1.

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

The InChIKey is OHZJRFPOAVXLMJ-BXKMTCNYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-16(2)18-6-8-19(9-7-18)24-23(26(30)27(31)28(24)12-5-13-32-4)25(29)20-10-11-22-21(15-20)14-17(3)33-22/h6-11,15-17,24,29H,5,12-14H2,1-4H3/t17-,24+/m0/s1.

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

(5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 449.55 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]-1-(3-methoxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 41040098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).