3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

C23H27NO5 — CID 46836542

About 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid

3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (PubChem CID 46836542) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
• PubChem CID: 46836542
• Molecular Formula: C23H27NO5
• Molecular Weight: 397.47 g/mol
• Exact Mass: 397.19
• IUPAC Name: 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid
• SMILES: CC(=O)Nc1cc(COc2ccc(CC(C)C(=O)O)cc2)c2c(c1)CC(C)(C)O2
• InChI: InChI=1S/C23H27NO5/c1-14(22(26)27)9-16-5-7-20(8-6-16)28-13-18-11-19(24-15(2)25)10-17-12-23(3,4)29-21(17)18/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,24,25)(H,26,27)
• InChIKey: ORJBQKRHWMCOCH-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.47
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?

The IUPAC name of 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid (CID 46836542) is 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is CC(=O)Nc1cc(COc2ccc(CC(C)C(=O)O)cc2)c2c(c1)CC(C)(C)O2.

What is the InChIKey of 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?

The InChIKey is ORJBQKRHWMCOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-14(22(26)27)9-16-5-7-20(8-6-16)28-13-18-11-19(24-15(2)25)10-17-12-23(3,4)29-21(17)18/h5-8,10-11,14H,9,12-13H2,1-4H3,(H,24,25)(H,26,27).

What are the key properties of 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid?

3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid has a molecular weight of 397.47 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-acetamido-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 46836542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).