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

C29H29NO6 — CID 98338070

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

(4E,5R)-5-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98338070) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (4E,5R)-5-(3-butoxyphenyl)-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: (4E,5R)-5-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98338070
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (4E,5R)-5-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1
• InChI: InChI=1S/C29H29NO6/c1-3-4-12-34-22-8-5-7-19(16-22)26-25(28(32)29(33)30(26)17-23-9-6-13-35-23)27(31)20-10-11-24-21(15-20)14-18(2)36-24/h5-11,13,15-16,18,26,31H,3-4,12,14,17H2,1-2H3/b27-25+/t18-,26-/m1/s1
• InChIKey: HMYUUOGIGAUVKA-PLWHFILJSA-N
• XLogP: 5.40
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (4E,5R)-5-(3-butoxyphenyl)-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 (4E,5R)-5-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98338070) is (4E,5R)-5-(3-butoxyphenyl)-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 (4E,5R)-5-(3-butoxyphenyl)-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 (4E,5R)-5-(3-butoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2R)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCCCOc1cccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2Cc2ccco2)c1.

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

The InChIKey is HMYUUOGIGAUVKA-PLWHFILJSA-N. The full InChI is InChI=1S/C29H29NO6/c1-3-4-12-34-22-8-5-7-19(16-22)26-25(28(32)29(33)30(26)17-23-9-6-13-35-23)27(31)20-10-11-24-21(15-20)14-18(2)36-24/h5-11,13,15-16,18,26,31H,3-4,12,14,17H2,1-2H3/b27-25+/t18-,26-/m1/s1.

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

(4E,5R)-5-(3-butoxyphenyl)-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 487.55 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(3-butoxyphenyl)-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 98338070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).