2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H23NO7 — CID 4967059

About 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 4967059) has the molecular formula C28H23NO7 and a molecular weight of 485.49 g/mol. Its IUPAC name is 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 4967059
• Molecular Formula: C28H23NO7
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.15
• IUPAC Name: 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1cccc(C=C2Oc3cc(OCC(=O)N4Cc5ccccc5CC4C(=O)O)ccc3C2=O)c1
• InChI: InChI=1S/C28H23NO7/c1-34-20-8-4-5-17(11-20)12-25-27(31)22-10-9-21(14-24(22)36-25)35-16-26(30)29-15-19-7-3-2-6-18(19)13-23(29)28(32)33/h2-12,14,23H,13,15-16H2,1H3,(H,32,33)
• InChIKey: UEBRRVYQTOVOPM-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 102.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 4967059) is 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cccc(C=C2Oc3cc(OCC(=O)N4Cc5ccccc5CC4C(=O)O)ccc3C2=O)c1.

What is the InChIKey of 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is UEBRRVYQTOVOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23NO7/c1-34-20-8-4-5-17(11-20)12-25-27(31)22-10-9-21(14-24(22)36-25)35-16-26(30)29-15-19-7-3-2-6-18(19)13-23(29)28(32)33/h2-12,14,23H,13,15-16H2,1H3,(H,32,33).

What are the key properties of 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 485.49 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 4967059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).