(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

C30H29NO6 — CID 108703296

About (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (PubChem CID 108703296) has the molecular formula C30H29NO6 and a molecular weight of 499.56 g/mol. Its IUPAC name is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108703296
• Molecular Formula: C30H29NO6
• Molecular Weight: 499.56 g/mol
• Exact Mass: 499.20
• IUPAC Name: (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione
• SMILES: COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OCc2ccccc2C)cc1
• InChI: InChI=1S/C30H29NO6/c1-19-5-3-4-6-23(19)18-37-24-10-7-20(8-11-24)27-26(29(33)30(34)31(27)14-16-35-2)28(32)22-9-12-25-21(17-22)13-15-36-25/h3-12,17,27,32H,13-16,18H2,1-2H3/b28-26-
• InChIKey: POXQFBZAYIHABQ-SGEDCAFJSA-N
• XLogP: 4.58
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.56
LogP ≤ 5	4.58
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': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione (CID 108703296) is (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is COCCN1C(=O)C(=O)/C(=C(\O)c2ccc3c(c2)CCO3)C1c1ccc(OCc2ccccc2C)cc1.

What is the InChIKey of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

The InChIKey is POXQFBZAYIHABQ-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H29NO6/c1-19-5-3-4-6-23(19)18-37-24-10-7-20(8-11-24)27-26(29(33)30(34)31(27)14-16-35-2)28(32)22-9-12-25-21(17-22)13-15-36-25/h3-12,17,27,32H,13-16,18H2,1-2H3/b28-26-.

What are the key properties of (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione has a molecular weight of 499.56 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[2,3-dihydro-1-benzofuran-5-yl(hydroxy)methylidene]-1-(2-methoxyethyl)-5-[4-[(2-methylphenyl)methoxy]phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108703296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).