3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid

C23H26ClFO4 — CID 58566341

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

3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid (PubChem CID 58566341) has the molecular formula C23H26ClFO4 and a molecular weight of 420.91 g/mol. Its IUPAC name is 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid
• PubChem CID: 58566341
• Molecular Formula: C23H26ClFO4
• Molecular Weight: 420.91 g/mol
• Exact Mass: 420.15
• IUPAC Name: 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid
• SMILES: CCc1c(CC(C)C(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1F
• InChI: InChI=1S/C23H26ClFO4/c1-5-18-14(8-13(2)22(26)27)6-7-19(20(18)25)28-12-16-10-17(24)9-15-11-23(3,4)29-21(15)16/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,26,27)
• InChIKey: PEMBZSVHJSMOHB-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.91
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid (CID 58566341) is 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid.

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

The canonical SMILES for 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid is CCc1c(CC(C)C(=O)O)ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c1F.

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

The InChIKey is PEMBZSVHJSMOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFO4/c1-5-18-14(8-13(2)22(26)27)6-7-19(20(18)25)28-12-16-10-17(24)9-15-11-23(3,4)29-21(15)16/h6-7,9-10,13H,5,8,11-12H2,1-4H3,(H,26,27).

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

3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid has a molecular weight of 420.91 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-2-ethyl-3-fluorophenyl]-2-methylpropanoic acid is sourced from PubChem (CID 58566341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).