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

C31H33NO7 — CID 98376831

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

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (PubChem CID 98376831) has the molecular formula C31H33NO7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-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,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• PubChem CID: 98376831
• Molecular Formula: C31H33NO7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.23
• IUPAC Name: (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2Cc2ccco2)cc1OCC
• InChI: InChI=1S/C31H33NO7/c1-4-6-13-38-25-12-9-20(17-26(25)36-5-2)28-27(30(34)31(35)32(28)18-23-8-7-14-37-23)29(33)21-10-11-24-22(16-21)15-19(3)39-24/h7-12,14,16-17,19,28,33H,4-6,13,15,18H2,1-3H3/b29-27+/t19-,28+/m0/s1
• InChIKey: VNCIUXHUBGITPF-WYNCGZBVSA-N
• XLogP: 5.80
• TPSA: 98.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	5.80
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': '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-(4-butoxy-3-ethoxyphenyl)-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,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione (CID 98376831) is (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-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,5R)-5-(4-butoxy-3-ethoxyphenyl)-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,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione is CCCCOc1ccc([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,5R)-5-(4-butoxy-3-ethoxyphenyl)-1-(furan-2-ylmethyl)-4-[hydroxy-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]methylidene]pyrrolidine-2,3-dione?

The InChIKey is VNCIUXHUBGITPF-WYNCGZBVSA-N. The full InChI is InChI=1S/C31H33NO7/c1-4-6-13-38-25-12-9-20(17-26(25)36-5-2)28-27(30(34)31(35)32(28)18-23-8-7-14-37-23)29(33)21-10-11-24-22(16-21)15-19(3)39-24/h7-12,14,16-17,19,28,33H,4-6,13,15,18H2,1-3H3/b29-27+/t19-,28+/m0/s1.

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

(4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-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 531.61 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4E,5R)-5-(4-butoxy-3-ethoxyphenyl)-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 98376831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).