1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

C21H19ClFNO3 — CID 73168210

IUPAC1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(F)c3)C2)c2ccccc21
InChIInChI=1S/C21H19ClFNO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2
InChIKeyQSFRUWKSKYHRTE-UHFFFAOYSA-N
MW387.84 g/mol
LogP4.10
Rot. Bonds3

About 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one

1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (PubChem CID 73168210) has the molecular formula C21H19ClFNO3 and a molecular weight of 387.84 g/mol. Its IUPAC name is 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
PubChem CID73168210
Molecular FormulaC21H19ClFNO3
Molecular Weight387.84 g/mol
Exact Mass387.10
IUPAC Name1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one
SMILESO=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(F)c3)C2)c2ccccc21
InChIInChI=1S/C21H19ClFNO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2
InChIKeyQSFRUWKSKYHRTE-UHFFFAOYSA-N
XLogP4.10
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The IUPAC name of 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one (CID 73168210) is 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one.
What is the SMILES notation for 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The canonical SMILES for 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is O=C1OC2(CCCN(C(=O)CCc3ccc(Cl)c(F)c3)C2)c2ccccc21.
What is the InChIKey of 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
The InChIKey is QSFRUWKSKYHRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO3/c22-17-8-6-14(12-18(17)23)7-9-19(25)24-11-3-10-21(13-24)16-5-2-1-4-15(16)20(26)27-21/h1-2,4-6,8,12H,3,7,9-11,13H2.
What are the key properties of 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one?
1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one has a molecular weight of 387.84 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(4-chloro-3-fluorophenyl)propanoyl]spiro[2-benzofuran-3,3'-piperidine]-1-one is sourced from PubChem (CID 73168210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).