3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid

C23H25Cl2NO4 — CID 56601979

IUPAC3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
SMILESCC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O
InChIInChI=1S/C23H25Cl2NO4/c1-15(22(27)28)12-26-9-7-23(8-10-26)14-30-21-11-16(5-6-18(21)23)29-13-17-19(24)3-2-4-20(17)25/h2-6,11,15H,7-10,12-14H2,1H3,(H,27,28)
InChIKeyALKUQUPYTPNMBM-UHFFFAOYSA-N
MW450.36 g/mol
LogP5.02
Rot. Bonds6

About 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid

3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (PubChem CID 56601979) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
PubChem CID56601979
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Name3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid
SMILESCC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O
InChIInChI=1S/C23H25Cl2NO4/c1-15(22(27)28)12-26-9-7-23(8-10-26)14-30-21-11-16(5-6-18(21)23)29-13-17-19(24)3-2-4-20(17)25/h2-6,11,15H,7-10,12-14H2,1H3,(H,27,28)
InChIKeyALKUQUPYTPNMBM-UHFFFAOYSA-N
XLogP5.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid (CID 56601979) is 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is CC(CN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12)C(=O)O.
What is the InChIKey of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
The InChIKey is ALKUQUPYTPNMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-15(22(27)28)12-26-9-7-23(8-10-26)14-30-21-11-16(5-6-18(21)23)29-13-17-19(24)3-2-4-20(17)25/h2-6,11,15H,7-10,12-14H2,1H3,(H,27,28).
What are the key properties of 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid?
3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid has a molecular weight of 450.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(2,6-dichlorophenyl)methoxy]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-2-methylpropanoic acid is sourced from PubChem (CID 56601979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).