4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

C26H27NO7 — CID 4837582

About 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 4837582) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 4837582
• Molecular Formula: C26H27NO7
• Molecular Weight: 465.50 g/mol
• Exact Mass: 465.18
• IUPAC Name: 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid
• SMILES: COc1ccccc1C=C1Oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc2C1=O
• InChI: InChI=1S/C26H27NO7/c1-32-21-5-3-2-4-18(21)12-23-25(29)20-11-10-19(13-22(20)34-23)33-15-24(28)27-14-16-6-8-17(9-7-16)26(30)31/h2-5,10-13,16-17H,6-9,14-15H2,1H3,(H,27,28)(H,30,31)
• InChIKey: DFESHWKCSPIUIH-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 111.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.50
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
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 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 4837582) is 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is COc1ccccc1C=C1Oc2cc(OCC(=O)NCC3CCC(C(=O)O)CC3)ccc2C1=O.

What is the InChIKey of 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is DFESHWKCSPIUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-32-21-5-3-2-4-18(21)12-23-25(29)20-11-10-19(13-22(20)34-23)33-15-24(28)27-14-16-6-8-17(9-7-16)26(30)31/h2-5,10-13,16-17H,6-9,14-15H2,1H3,(H,27,28)(H,30,31).

What are the key properties of 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid?

4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 465.50 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 4837582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).