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

C30H31NO7 — CID 98323058

About (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98323058) has the molecular formula C30H31NO7 and a molecular weight of 517.58 g/mol. Its IUPAC name is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98323058
• Molecular Formula: C30H31NO7
• Molecular Weight: 517.58 g/mol
• Exact Mass: 517.21
• IUPAC Name: (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCOc1ccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C30H31NO7/c1-4-12-37-24-11-8-19(16-25(24)35-5-2)27-26(29(33)30(34)31(27)17-22-7-6-13-36-22)28(32)20-9-10-23-21(15-20)14-18(3)38-23/h6-11,13,15-16,18,27,32H,4-5,12,14,17H2,1-3H3/b28-26+/t18-,27-/m0/s1
• InChIKey: IZKBPPGLCPMLBM-JVJOXMINSA-N
• XLogP: 5.41
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.58
LogP ≤ 5	5.41
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-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98323058) is (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCCOc1ccc([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-ethoxy-4-propoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is IZKBPPGLCPMLBM-JVJOXMINSA-N. The full InChI is InChI=1S/C30H31NO7/c1-4-12-37-24-11-8-19(16-25(24)35-5-2)27-26(29(33)30(34)31(27)17-22-7-6-13-36-22)28(32)20-9-10-23-21(15-20)14-18(3)38-23/h6-11,13,15-16,18,27,32H,4-5,12,14,17H2,1-3H3/b28-26+/t18-,27-/m0/s1.

What are the key properties of (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-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-ethoxy-4-propoxyphenyl)-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 517.58 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5S)-5-(3-ethoxy-4-propoxyphenyl)-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 98323058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).