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

C23H23Cl2NO3 — CID 56599386

IUPAC2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3/c24-18-2-1-3-19(25)22(18)16-11-15(16)14-4-5-17-20(10-14)29-13-23(17)6-8-26(9-7-23)12-21(27)28/h1-5,10,15-16H,6-9,11-13H2,(H,27,28)
InChIKeyUTYPIEPGWJMTNG-UHFFFAOYSA-N
MW432.35 g/mol
LogP5.08
Rot. Bonds4

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

2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid (PubChem CID 56599386) has the molecular formula C23H23Cl2NO3 and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
PubChem CID56599386
Molecular FormulaC23H23Cl2NO3
Molecular Weight432.35 g/mol
Exact Mass431.11
IUPAC Name2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid
SMILESO=C(O)CN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C23H23Cl2NO3/c24-18-2-1-3-19(25)22(18)16-11-15(16)14-4-5-17-20(10-14)29-13-23(17)6-8-26(9-7-23)12-21(27)28/h1-5,10,15-16H,6-9,11-13H2,(H,27,28)
InChIKeyUTYPIEPGWJMTNG-UHFFFAOYSA-N
XLogP5.08
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.35
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic 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 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The IUPAC name of 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid (CID 56599386) is 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The canonical SMILES for 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid is O=C(O)CN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
The InChIKey is UTYPIEPGWJMTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2NO3/c24-18-2-1-3-19(25)22(18)16-11-15(16)14-4-5-17-20(10-14)29-13-23(17)6-8-26(9-7-23)12-21(27)28/h1-5,10,15-16H,6-9,11-13H2,(H,27,28).
What are the key properties of 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid?
2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid has a molecular weight of 432.35 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]acetic acid is sourced from PubChem (CID 56599386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).