3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

C26H30ClNO3 — CID 66655338

IUPAC3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1ccc(Cl)c(C2CC2c2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C26H30ClNO3/c1-2-17-3-6-23(27)21(13-17)20-15-19(20)18-4-5-22-24(14-18)31-16-26(22)8-11-28(12-9-26)10-7-25(29)30/h3-6,13-14,19-20H,2,7-12,15-16H2,1H3,(H,29,30)
InChIKeyPTSIGHMEPRYBLD-UHFFFAOYSA-N
MW439.98 g/mol
LogP5.37
Rot. Bonds6

About 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid

3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 66655338) has the molecular formula C26H30ClNO3 and a molecular weight of 439.98 g/mol. Its IUPAC name is 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID66655338
Molecular FormulaC26H30ClNO3
Molecular Weight439.98 g/mol
Exact Mass439.19
IUPAC Name3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESCCc1ccc(Cl)c(C2CC2c2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c1
InChIInChI=1S/C26H30ClNO3/c1-2-17-3-6-23(27)21(13-17)20-15-19(20)18-4-5-22-24(14-18)31-16-26(22)8-11-28(12-9-26)10-7-25(29)30/h3-6,13-14,19-20H,2,7-12,15-16H2,1H3,(H,29,30)
InChIKeyPTSIGHMEPRYBLD-UHFFFAOYSA-N
XLogP5.37
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 66655338) is 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is CCc1ccc(Cl)c(C2CC2c2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c1.
What is the InChIKey of 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is PTSIGHMEPRYBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO3/c1-2-17-3-6-23(27)21(13-17)20-15-19(20)18-4-5-22-24(14-18)31-16-26(22)8-11-28(12-9-26)10-7-25(29)30/h3-6,13-14,19-20H,2,7-12,15-16H2,1H3,(H,29,30).
What are the key properties of 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 439.98 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2-chloro-5-ethylphenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 66655338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).