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

C28H35NO3 — CID 66655822

IUPACtert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCc1cccc(/C=C/c2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H35NO3/c1-21-6-5-7-22(18-21)8-9-23-10-11-24-25(19-23)31-20-28(24)13-16-29(17-14-28)15-12-26(30)32-27(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3/b9-8+
InChIKeyNQWMZHOXYDGEKM-CMDGGOBGSA-N
MW433.59 g/mol
LogP5.62
Rot. Bonds5

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

tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655822) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655822
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Nametert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCc1cccc(/C=C/c2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C28H35NO3/c1-21-6-5-7-22(18-21)8-9-23-10-11-24-25(19-23)31-20-28(24)13-16-29(17-14-28)15-12-26(30)32-27(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3/b9-8+
InChIKeyNQWMZHOXYDGEKM-CMDGGOBGSA-N
XLogP5.62
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655822) is tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is Cc1cccc(/C=C/c2ccc3c(c2)OCC32CCN(CCC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is NQWMZHOXYDGEKM-CMDGGOBGSA-N. The full InChI is InChI=1S/C28H35NO3/c1-21-6-5-7-22(18-21)8-9-23-10-11-24-25(19-23)31-20-28(24)13-16-29(17-14-28)15-12-26(30)32-27(2,3)4/h5-11,18-19H,12-17,20H2,1-4H3/b9-8+.
What are the key properties of tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 433.59 g/mol, XLogP of 5.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(E)-2-(3-methylphenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).