3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C24H25Cl2NO3 — CID 137395468

About 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 137395468) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
• PubChem CID: 137395468
• Molecular Formula: C24H25Cl2NO3
• Molecular Weight: 446.37 g/mol
• Exact Mass: 445.12
• IUPAC Name: 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
• SMILES: O=C(O)CCN1CCC2(CC1)COc1cc(C/C=C/c3c(Cl)cccc3Cl)ccc12
• InChI: InChI=1S/C24H25Cl2NO3/c25-20-5-2-6-21(26)18(20)4-1-3-17-7-8-19-22(15-17)30-16-24(19)10-13-27(14-11-24)12-9-23(28)29/h1-2,4-8,15H,3,9-14,16H2,(H,28,29)/b4-1+
• InChIKey: OTACOOXMKHOGHV-DAFODLJHSA-N
• XLogP: 5.45
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.37
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?

The IUPAC name of 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 137395468) is 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

What is the SMILES notation for 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?

The canonical SMILES for 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(C/C=C/c3c(Cl)cccc3Cl)ccc12.

What is the InChIKey of 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?

The InChIKey is OTACOOXMKHOGHV-DAFODLJHSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c25-20-5-2-6-21(26)18(20)4-1-3-17-7-8-19-22(15-17)30-16-24(19)10-13-27(14-11-24)12-9-23(28)29/h1-2,4-8,15H,3,9-14,16H2,(H,28,29)/b4-1+.

What are the key properties of 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?

3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 446.37 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-3-(2,6-dichlorophenyl)prop-2-enyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 137395468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).