1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

C23H21ClFNO3 — CID 143391041

IUPAC1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC/C=C(/C(=O)N1CCC2(CC1)OC(=O)c1cc(F)ccc12)c1ccc(Cl)cc1C
InChIInChI=1S/C23H21ClFNO3/c1-3-17(18-6-4-15(24)12-14(18)2)21(27)26-10-8-23(9-11-26)20-7-5-16(25)13-19(20)22(28)29-23/h3-7,12-13H,8-11H2,1-2H3/b17-3+
InChIKeyIIPDWCZBVIBNJM-IJUHEHPCSA-N
MW413.88 g/mol
LogP4.88
Rot. Bonds2

About 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one

1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (PubChem CID 143391041) has the molecular formula C23H21ClFNO3 and a molecular weight of 413.88 g/mol. Its IUPAC name is 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.

Molecular Properties

Compound Name1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
PubChem CID143391041
Molecular FormulaC23H21ClFNO3
Molecular Weight413.88 g/mol
Exact Mass413.12
IUPAC Name1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
SMILESC/C=C(/C(=O)N1CCC2(CC1)OC(=O)c1cc(F)ccc12)c1ccc(Cl)cc1C
InChIInChI=1S/C23H21ClFNO3/c1-3-17(18-6-4-15(24)12-14(18)2)21(27)26-10-8-23(9-11-26)20-7-5-16(25)13-19(20)22(28)29-23/h3-7,12-13H,8-11H2,1-2H3/b17-3+
InChIKeyIIPDWCZBVIBNJM-IJUHEHPCSA-N
XLogP4.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1'-[6-chloro-1-[(3-fluorooxetan-3-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657700
1'-[6-chloro-1-(pyridin-4-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657693
1'-[6-chloro-2-(piperidine-1-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952918
6-chloro-1'-methylspiro[2-benzofuran-3,4'-piperidine]-1-one
CID 67962414
prop-1-en-2-yl 2-[6-chloro-3-(5-fluoro-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carbonyl)indol-1-yl]acetate
CID 89379489
1'-[6-chloro-2-(morpholine-4-carbonyl)-1H-indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 15952809
1'-[6-chloro-1-[(1-methylimidazol-4-yl)methyl]indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 142693629
1'-[6-chloro-1-(2-morpholin-4-yl-2-oxoethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657615
1'-[6-chloro-1-(pyrimidin-5-ylmethyl)indole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657653
1'-[1-[(4-amino-2-methylpyrimidin-5-yl)methyl]-6-chloroindole-3-carbonyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one
CID 59657673
1'-[1-(4-chloro-2-fluorophenyl)cyclopropanecarbonyl]spiro[furo[3,4-c]pyridine-1,3'-pyrrolidine]-3-one
CID 66661975
(2-chloro-4-fluorophenyl)-(4-chloro-2-methylphenyl)methanone
CID 146005847

Frequently Asked Questions

What is the IUPAC name of 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The IUPAC name of 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one (CID 143391041) is 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one.
What is the SMILES notation for 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The canonical SMILES for 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is C/C=C(/C(=O)N1CCC2(CC1)OC(=O)c1cc(F)ccc12)c1ccc(Cl)cc1C.
What is the InChIKey of 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
The InChIKey is IIPDWCZBVIBNJM-IJUHEHPCSA-N. The full InChI is InChI=1S/C23H21ClFNO3/c1-3-17(18-6-4-15(24)12-14(18)2)21(27)26-10-8-23(9-11-26)20-7-5-16(25)13-19(20)22(28)29-23/h3-7,12-13H,8-11H2,1-2H3/b17-3+.
What are the key properties of 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one?
1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one has a molecular weight of 413.88 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[(E)-2-(4-chloro-2-methylphenyl)but-2-enoyl]-6-fluorospiro[2-benzofuran-3,4'-piperidine]-1-one is sourced from PubChem (CID 143391041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).