4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one

C25H29NO2 — CID 134443472

IUPAC4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one
SMILESCC(=O)CCN1CCC2(CC1)COc1cc(/C=C/c3ccc(C)cc3)ccc12
InChIInChI=1S/C25H29NO2/c1-19-3-5-21(6-4-19)7-8-22-9-10-23-24(17-22)28-18-25(23)12-15-26(16-13-25)14-11-20(2)27/h3-10,17H,11-16,18H2,1-2H3/b8-7+
InChIKeyCTJYCHNBJDHNSD-BQYQJAHWSA-N
MW375.51 g/mol
LogP4.87
Rot. Bonds5

About 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one

4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one (PubChem CID 134443472) has the molecular formula C25H29NO2 and a molecular weight of 375.51 g/mol. Its IUPAC name is 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one.

Molecular Properties

Compound Name4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one
PubChem CID134443472
Molecular FormulaC25H29NO2
Molecular Weight375.51 g/mol
Exact Mass375.22
IUPAC Name4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one
SMILESCC(=O)CCN1CCC2(CC1)COc1cc(/C=C/c3ccc(C)cc3)ccc12
InChIInChI=1S/C25H29NO2/c1-19-3-5-21(6-4-19)7-8-22-9-10-23-24(17-22)28-18-25(23)12-15-26(16-13-25)14-11-20(2)27/h3-10,17H,11-16,18H2,1-2H3/b8-7+
InChIKeyCTJYCHNBJDHNSD-BQYQJAHWSA-N
XLogP4.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[6-(2-phenylethenyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid;hydrochloride
CID 66655594
3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655490
tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655822
tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655411
3-[6-[2-(2-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655710
tert-butyl 3-[6-[(E)-2-(2,6-dichloro-4-cyclopropylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 66655118
2-methyl-4-(6-methylspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)butanoic acid
CID 126711134
3-[6-(5-oxohexoxy)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
CID 66655483
3-[6-[2-(2,6-dichlorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
CID 66655635
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
tert-butyl 3-(6-fluorosulfonyloxyspiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl)propanoate
CID 122605965
(2,2,2-trifluoroacetyl) 3-[6-[(E)-3-phenylprop-2-enoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
CID 87091837

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one?
The IUPAC name of 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one (CID 134443472) is 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one.
What is the SMILES notation for 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one?
The canonical SMILES for 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one is CC(=O)CCN1CCC2(CC1)COc1cc(/C=C/c3ccc(C)cc3)ccc12.
What is the InChIKey of 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one?
The InChIKey is CTJYCHNBJDHNSD-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H29NO2/c1-19-3-5-21(6-4-19)7-8-22-9-10-23-24(17-22)28-18-25(23)12-15-26(16-13-25)14-11-20(2)27/h3-10,17H,11-16,18H2,1-2H3/b8-7+.
What are the key properties of 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one?
4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one has a molecular weight of 375.51 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(E)-2-(4-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]butan-2-one is sourced from PubChem (CID 134443472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).