(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

C31H31NO6 — CID 108703045

About (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108703045) has the molecular formula C31H31NO6 and a molecular weight of 513.59 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108703045
• Molecular Formula: C31H31NO6
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.22
• IUPAC Name: (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H31NO6/c1-20-17-24-18-23(11-14-26(24)38-20)29(33)27-28(32(15-6-16-36-2)31(35)30(27)34)22-9-12-25(13-10-22)37-19-21-7-4-3-5-8-21/h3-5,7-14,18,20,28,33H,6,15-17,19H2,1-2H3/b29-27-
• InChIKey: PNZBTEQHHOMQFI-OHYPFYFLSA-N
• XLogP: 5.05
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	5.05
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 (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione (CID 108703045) is (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is COCCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CC(C)O3)C1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is PNZBTEQHHOMQFI-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H31NO6/c1-20-17-24-18-23(11-14-26(24)38-20)29(33)27-28(32(15-6-16-36-2)31(35)30(27)34)22-9-12-25(13-10-22)37-19-21-7-4-3-5-8-21/h3-5,7-14,18,20,28,33H,6,15-17,19H2,1-2H3/b29-27-.

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

(4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.59 g/mol, XLogP of 5.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methylidene]-1-(3-methoxypropyl)-5-(4-phenylmethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108703045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).