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

C29H29NO7 — CID 98318281

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

(4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98318281) has the molecular formula C29H29NO7 and a molecular weight of 503.55 g/mol. Its IUPAC name is (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98318281
• Molecular Formula: C29H29NO7
• Molecular Weight: 503.55 g/mol
• Exact Mass: 503.19
• IUPAC Name: (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C29H29NO7/c1-4-34-23-11-8-18(15-24(23)35-5-2)26-25(28(32)29(33)30(26)16-21-7-6-12-36-21)27(31)19-9-10-22-20(14-19)13-17(3)37-22/h6-12,14-15,17,26,31H,4-5,13,16H2,1-3H3/b27-25+/t17-,26-/m0/s1
• InChIKey: BFTOXOJLTSAYOJ-XVTRYDTASA-N
• XLogP: 5.02
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.55
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98318281) is (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1OCC.

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

The InChIKey is BFTOXOJLTSAYOJ-XVTRYDTASA-N. The full InChI is InChI=1S/C29H29NO7/c1-4-34-23-11-8-18(15-24(23)35-5-2)26-25(28(32)29(33)30(26)16-21-7-6-12-36-21)27(31)19-9-10-22-20(14-19)13-17(3)37-22/h6-12,14-15,17,26,31H,4-5,13,16H2,1-3H3/b27-25+/t17-,26-/m0/s1.

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

(4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione has a molecular weight of 503.55 g/mol, XLogP of 5.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3,4-diethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 98318281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).