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

C23H26ClFO4 — CID 91308247

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

4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid (PubChem CID 91308247) has the molecular formula C23H26ClFO4 and a molecular weight of 420.91 g/mol. Its IUPAC name is 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid
• PubChem CID: 91308247
• Molecular Formula: C23H26ClFO4
• Molecular Weight: 420.91 g/mol
• Exact Mass: 420.15
• IUPAC Name: 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid
• SMILES: CC(Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1)C(C)C(=O)O
• InChI: InChI=1S/C23H26ClFO4/c1-13(14(2)22(26)27)7-15-5-6-20(19(25)8-15)28-12-17-10-18(24)9-16-11-23(3,4)29-21(16)17/h5-6,8-10,13-14H,7,11-12H2,1-4H3,(H,26,27)
• InChIKey: BGXXQPZVCGYLOP-UHFFFAOYSA-N
• XLogP: 5.67
• 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	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid (CID 91308247) is 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid.

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

The canonical SMILES for 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid is CC(Cc1ccc(OCc2cc(Cl)cc3c2OC(C)(C)C3)c(F)c1)C(C)C(=O)O.

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

The InChIKey is BGXXQPZVCGYLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFO4/c1-13(14(2)22(26)27)7-15-5-6-20(19(25)8-15)28-12-17-10-18(24)9-16-11-23(3,4)29-21(16)17/h5-6,8-10,13-14H,7,11-12H2,1-4H3,(H,26,27).

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

4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid has a molecular weight of 420.91 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl)methoxy]-3-fluorophenyl]-2,3-dimethylbutanoic acid is sourced from PubChem (CID 91308247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).