1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

C22H19ClFNO3 — CID 66661618

IUPAC1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21
InChIInChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2
InChIKeyZJZZGWQIOSPCGR-UHFFFAOYSA-N
MW399.85 g/mol
LogP4.01
Rot. Bonds2

About 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one

1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (PubChem CID 66661618) has the molecular formula C22H19ClFNO3 and a molecular weight of 399.85 g/mol. Its IUPAC name is 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.

Molecular Properties

Compound Name1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
PubChem CID66661618
Molecular FormulaC22H19ClFNO3
Molecular Weight399.85 g/mol
Exact Mass399.10
IUPAC Name1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
SMILESO=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21
InChIInChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2
InChIKeyZJZZGWQIOSPCGR-UHFFFAOYSA-N
XLogP4.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.85
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1'-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-3H-spiro[2-benzofuran-1,3'-pyrrolidin]-3-one
CID 66662227
1'-[1-(4-Chlorophenyl)cyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 66661390
1'-[3-[4-Chloro-3-(trifluoromethyl)phenyl]propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 72719189
1'-[3-(4-chloro-3-fluorophenyl)propanoyl]-3H-spiro[2-benzofuran-1,3'-piperidine]-3-one
CID 73168210
3-(Azepan-1-ylmethyl)-3-(4-chlorophenyl)-2-benzofuran-1-one
CID 178295742
3-(4-Chlorophenyl)-3-(piperidin-1-ylmethyl)-2-benzofuran-1-one
CID 178296396
3-(4-Chlorophenyl)-3-[(3-methylpiperidin-1-yl)methyl]-2-benzofuran-1-one
CID 178301071
3-(4-Chlorophenyl)-3-(diethylaminomethyl)-2-benzofuran-1-one
CID 178302540
3-[(4-Acetylpiperazin-1-yl)methyl]-3-(4-chlorophenyl)-2-benzofuran-1-one
CID 178311976
(3R)-1'-(2-chloro-4-fluorobenzoyl)spiro[2-benzofuran-3,3'-piperidine]-1-one
CID 99983740
1'-[1-(3-Chloro-4-fluorophenyl)sulfanylcyclopropanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 11509945
1'-[4-(4-Fluorophenyl)-4-oxobutyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one
CID 21506811

Frequently Asked Questions

What is the IUPAC name of 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The IUPAC name of 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one (CID 66661618) is 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one.
What is the SMILES notation for 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The canonical SMILES for 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is O=C1OC2(CCN(C(=O)C3(c4ccc(Cl)cc4)CC(F)C3)C2)c2ccccc21.
What is the InChIKey of 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
The InChIKey is ZJZZGWQIOSPCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO3/c23-15-7-5-14(6-8-15)21(11-16(24)12-21)20(27)25-10-9-22(13-25)18-4-2-1-3-17(18)19(26)28-22/h1-8,16H,9-13H2.
What are the key properties of 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one?
1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one has a molecular weight of 399.85 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[1-(4-chlorophenyl)-3-fluorocyclobutanecarbonyl]spiro[2-benzofuran-3,3'-pyrrolidine]-1-one is sourced from PubChem (CID 66661618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).