3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C25H27Cl2F2NO4 — CID 162589978

IUPAC3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCC(F)(F)c1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H27Cl2F2NO4/c1-2-25(28,29)16-11-20(26)18(21(27)12-16)14-33-17-3-4-19-22(13-17)34-15-24(19)6-9-30(10-7-24)8-5-23(31)32/h3-4,11-13H,2,5-10,14-15H2,1H3,(H,31,32)
InChIKeyLFHZHRKBAUENIG-UHFFFAOYSA-N
MW514.40 g/mol
LogP6.27
Rot. Bonds8

About 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 162589978) has the molecular formula C25H27Cl2F2NO4 and a molecular weight of 514.40 g/mol. Its IUPAC name is 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID162589978
Molecular FormulaC25H27Cl2F2NO4
Molecular Weight514.40 g/mol
Exact Mass513.13
IUPAC Name3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCC(F)(F)c1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIInChI=1S/C25H27Cl2F2NO4/c1-2-25(28,29)16-11-20(26)18(21(27)12-16)14-33-17-3-4-19-22(13-17)34-15-24(19)6-9-30(10-7-24)8-5-23(31)32/h3-4,11-13H,2,5-10,14-15H2,1H3,(H,31,32)
InChIKeyLFHZHRKBAUENIG-UHFFFAOYSA-N
XLogP6.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.40
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid 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 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 162589978) is 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CCC(F)(F)c1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1.
What is the InChIKey of 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is LFHZHRKBAUENIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2F2NO4/c1-2-25(28,29)16-11-20(26)18(21(27)12-16)14-33-17-3-4-19-22(13-17)34-15-24(19)6-9-30(10-7-24)8-5-23(31)32/h3-4,11-13H,2,5-10,14-15H2,1H3,(H,31,32).
What are the key properties of 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 514.40 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[2,6-dichloro-4-(1,1-difluoropropyl)phenyl]methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 162589978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).