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

C27H32FNO3 — CID 66655411

IUPACtert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C27H32FNO3/c1-26(2,3)32-25(30)12-15-29-16-13-27(14-17-29)19-31-24-18-21(8-11-23(24)27)5-4-20-6-9-22(28)10-7-20/h4-11,18H,12-17,19H2,1-3H3
InChIKeyDFMOYDRLPNFIDC-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.45
Rot. Bonds5

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

tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (PubChem CID 66655411) has the molecular formula C27H32FNO3 and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
PubChem CID66655411
Molecular FormulaC27H32FNO3
Molecular Weight437.56 g/mol
Exact Mass437.24
IUPAC Nametert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12
InChIInChI=1S/C27H32FNO3/c1-26(2,3)32-25(30)12-15-29-16-13-27(14-17-29)19-31-24-18-21(8-11-23(24)27)5-4-20-6-9-22(28)10-7-20/h4-11,18H,12-17,19H2,1-3H3
InChIKeyDFMOYDRLPNFIDC-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The IUPAC name of tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate (CID 66655411) is tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The canonical SMILES for tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is CC(C)(C)OC(=O)CCN1CCC2(CC1)COc1cc(C=Cc3ccc(F)cc3)ccc12.
What is the InChIKey of tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
The InChIKey is DFMOYDRLPNFIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FNO3/c1-26(2,3)32-25(30)12-15-29-16-13-27(14-17-29)19-31-24-18-21(8-11-23(24)27)5-4-20-6-9-22(28)10-7-20/h4-11,18H,12-17,19H2,1-3H3.
What are the key properties of tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate?
tert-butyl 3-[6-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate has a molecular weight of 437.56 g/mol, XLogP of 5.45, 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-[2-(4-fluorophenyl)ethenyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoate is sourced from PubChem (CID 66655411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).