2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

C28H29NO6 — CID 141440211

About 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid

2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (PubChem CID 141440211) has the molecular formula C28H29NO6 and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• PubChem CID: 141440211
• Molecular Formula: C28H29NO6
• Molecular Weight: 475.54 g/mol
• Exact Mass: 475.20
• IUPAC Name: 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
• SMILES: CCCON=C(COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1)c1ccccc1
• InChI: InChI=1S/C28H29NO6/c1-2-14-35-29-26(21-6-4-3-5-7-21)19-33-23-10-8-20(9-11-23)17-32-24-12-13-25-22(15-28(30)31)18-34-27(25)16-24/h3-13,16,22H,2,14-15,17-19H2,1H3,(H,30,31)
• InChIKey: BDAWDAXWMNKJQI-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 86.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The IUPAC name of 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid (CID 141440211) is 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid.

What is the SMILES notation for 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The canonical SMILES for 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is CCCON=C(COc1ccc(COc2ccc3c(c2)OCC3CC(=O)O)cc1)c1ccccc1.

What is the InChIKey of 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

The InChIKey is BDAWDAXWMNKJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO6/c1-2-14-35-29-26(21-6-4-3-5-7-21)19-33-23-10-8-20(9-11-23)17-32-24-12-13-25-22(15-28(30)31)18-34-27(25)16-24/h3-13,16,22H,2,14-15,17-19H2,1H3,(H,30,31).

What are the key properties of 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?

2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid has a molecular weight of 475.54 g/mol, XLogP of 5.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[[4-(2-phenyl-2-propoxyiminoethoxy)phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 141440211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).