3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal

C26H26FNO3S — CID 88582764

IUPAC3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal
SMILESO=CCCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12
InChIInChI=1S/C26H26FNO3S/c27-24-5-2-1-4-22(24)19-14-21(32-17-19)16-30-20-6-7-23-25(15-20)31-18-26(23)8-11-28(12-9-26)10-3-13-29/h1-2,4-7,13-15,17H,3,8-12,16,18H2
InChIKeyGKHRERWOCQSYCI-UHFFFAOYSA-N
MW451.56 g/mol
LogP5.45
Rot. Bonds7

About 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal

3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal (PubChem CID 88582764) has the molecular formula C26H26FNO3S and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal.

Molecular Properties

Compound Name3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal
PubChem CID88582764
Molecular FormulaC26H26FNO3S
Molecular Weight451.56 g/mol
Exact Mass451.16
IUPAC Name3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal
SMILESO=CCCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12
InChIInChI=1S/C26H26FNO3S/c27-24-5-2-1-4-22(24)19-14-21(32-17-19)16-30-20-6-7-23-25(15-20)31-18-26(23)8-11-28(12-9-26)10-3-13-29/h1-2,4-7,13-15,17H,3,8-12,16,18H2
InChIKeyGKHRERWOCQSYCI-UHFFFAOYSA-N
XLogP5.45
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.56
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal?
The IUPAC name of 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal (CID 88582764) is 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal.
What is the SMILES notation for 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal?
The canonical SMILES for 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal is O=CCCN1CCC2(CC1)COc1cc(OCc3cc(-c4ccccc4F)cs3)ccc12.
What is the InChIKey of 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal?
The InChIKey is GKHRERWOCQSYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO3S/c27-24-5-2-1-4-22(24)19-14-21(32-17-19)16-30-20-6-7-23-25(15-20)31-18-26(23)8-11-28(12-9-26)10-3-13-29/h1-2,4-7,13-15,17H,3,8-12,16,18H2.
What are the key properties of 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal?
3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal has a molecular weight of 451.56 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-(2-fluorophenyl)thiophen-2-yl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanal is sourced from PubChem (CID 88582764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).