2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid

C20H15NO8 — CID 4965203

About 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid

2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid (PubChem CID 4965203) has the molecular formula C20H15NO8 and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
• PubChem CID: 4965203
• Molecular Formula: C20H15NO8
• Molecular Weight: 397.34 g/mol
• Exact Mass: 397.08
• IUPAC Name: 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid
• SMILES: O=C(O)CNC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O
• InChI: InChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24)
• InChIKey: IYRKRAYUTNONFM-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 120.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.34
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid?

The IUPAC name of 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid (CID 4965203) is 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid is O=C(O)CNC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O.

What is the InChIKey of 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid?

The InChIKey is IYRKRAYUTNONFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO8/c22-18(21-8-19(23)24)9-26-12-2-3-13-15(7-12)29-17(20(13)25)6-11-1-4-14-16(5-11)28-10-27-14/h1-7H,8-10H2,(H,21,22)(H,23,24).

What are the key properties of 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid?

2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid has a molecular weight of 397.34 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]acetic acid is sourced from PubChem (CID 4965203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).