2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid

C30H34FNO4S — CID 66656477

About 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid

2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 66656477) has the molecular formula C30H34FNO4S and a molecular weight of 523.67 g/mol. Its IUPAC name is 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid
• PubChem CID: 66656477
• Molecular Formula: C30H34FNO4S
• Molecular Weight: 523.67 g/mol
• Exact Mass: 523.22
• IUPAC Name: 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(CN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12)C(=O)O
• InChI: InChI=1S/C30H34FNO4S/c1-29(2,3)25(28(33)34)16-32-12-10-30(11-13-32)19-36-27-15-21(8-9-24(27)30)35-17-22-14-20(18-37-22)23-6-4-5-7-26(23)31/h4-9,14-15,18,25H,10-13,16-17,19H2,1-3H3,(H,33,34)
• InChIKey: YXQRLIYCBSVHCK-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.67
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid (CID 66656477) is 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(CN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12)C(=O)O.

What is the InChIKey of 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid?

The InChIKey is YXQRLIYCBSVHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FNO4S/c1-29(2,3)25(28(33)34)16-32-12-10-30(11-13-32)19-36-27-15-21(8-9-24(27)30)35-17-22-14-20(18-37-22)23-6-4-5-7-26(23)31/h4-9,14-15,18,25H,10-13,16-17,19H2,1-3H3,(H,33,34).

What are the key properties of 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid?

2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 523.67 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66656477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).