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

C24H25Cl2NO3 — CID 56599585

IUPAC3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C24H25Cl2NO3/c25-19-2-1-3-20(26)23(19)17-13-16(17)15-4-5-18-21(12-15)30-14-24(18)7-10-27(11-8-24)9-6-22(28)29/h1-5,12,16-17H,6-11,13-14H2,(H,28,29)
InChIKeyWQAYCIIYJFRSRL-UHFFFAOYSA-N
MW446.37 g/mol
LogP5.47
Rot. Bonds5

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

3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (PubChem CID 56599585) has the molecular formula C24H25Cl2NO3 and a molecular weight of 446.37 g/mol. Its IUPAC name is 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
PubChem CID56599585
Molecular FormulaC24H25Cl2NO3
Molecular Weight446.37 g/mol
Exact Mass445.12
IUPAC Name3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid
SMILESO=C(O)CCN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12
InChIInChI=1S/C24H25Cl2NO3/c25-19-2-1-3-20(26)23(19)17-13-16(17)15-4-5-18-21(12-15)30-14-24(18)7-10-27(11-8-24)9-6-22(28)29/h1-5,12,16-17H,6-11,13-14H2,(H,28,29)
InChIKeyWQAYCIIYJFRSRL-UHFFFAOYSA-N
XLogP5.47
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.37
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The IUPAC name of 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid (CID 56599585) is 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid.
What is the SMILES notation for 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The canonical SMILES for 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is O=C(O)CCN1CCC2(CC1)COc1cc(C3CC3c3c(Cl)cccc3Cl)ccc12.
What is the InChIKey of 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
The InChIKey is WQAYCIIYJFRSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2NO3/c25-19-2-1-3-20(26)23(19)17-13-16(17)15-4-5-18-21(12-15)30-14-24(18)7-10-27(11-8-24)9-6-22(28)29/h1-5,12,16-17H,6-11,13-14H2,(H,28,29).
What are the key properties of 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid?
3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid has a molecular weight of 446.37 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(2,6-dichlorophenyl)cyclopropyl]spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]propanoic acid is sourced from PubChem (CID 56599585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).