3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

About 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid

3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 66655803) has the molecular formula C26H26F3NO6 and a molecular weight of 505.49 g/mol. Its IUPAC name is 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name	3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
PubChem CID	66655803
Molecular Formula	C26H26F3NO6
Molecular Weight	505.49 g/mol
Exact Mass	505.17
IUPAC Name	3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid
SMILES	O=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(C(=O)/C=C/c3ccccc3)ccc12
InChI	InChI=1S/C24H25NO4.C2HF3O2/c26-21(9-6-18-4-2-1-3-5-18)19-7-8-20-22(16-19)29-17-24(20)11-14-25(15-12-24)13-10-23(27)28;3-2(4,5)1(6)7/h1-9,16H,10-15,17H2,(H,27,28);(H,6,7)/b9-6+;
InChIKey	QFFSICVVBBMQFU-MLBSPLJJSA-N
XLogP	4.42
TPSA	104.14 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	6
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.49
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid (CID 66655803) is 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)CCN1CCC2(CC1)COc1cc(C(=O)/C=C/c3ccccc3)ccc12.

What is the InChIKey of 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is QFFSICVVBBMQFU-MLBSPLJJSA-N. The full InChI is InChI=1S/C24H25NO4.C2HF3O2/c26-21(9-6-18-4-2-1-3-5-18)19-7-8-20-22(16-19)29-17-24(20)11-14-25(15-12-24)13-10-23(27)28;3-2(4,5)1(6)7/h1-9,16H,10-15,17H2,(H,27,28);(H,6,7)/b9-6+;.

What are the key properties of 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid?

3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 505.49 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66655803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).