1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene

C30H31F2NOS — CID 70533174

IUPAC1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene
SMILESC=C.O=C(CCCN1CCC2(CC1)SC(c1ccccc1)c1ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C28H27F2NOS.C2H4/c29-21-12-13-23(25(30)19-21)26(32)11-6-16-31-17-14-28(15-18-31)24-10-5-4-9-22(24)27(33-28)20-7-2-1-3-8-20;1-2/h1-5,7-10,12-13,19,27H,6,11,14-18H2;1-2H2
InChIKeyABQFMSZOWQDSRZ-UHFFFAOYSA-N
MW491.65 g/mol
LogP7.56
Rot. Bonds6

About 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene

1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene (PubChem CID 70533174) has the molecular formula C30H31F2NOS and a molecular weight of 491.65 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene.

Molecular Properties

Compound Name1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene
PubChem CID70533174
Molecular FormulaC30H31F2NOS
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Name1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene
SMILESC=C.O=C(CCCN1CCC2(CC1)SC(c1ccccc1)c1ccccc12)c1ccc(F)cc1F
InChIInChI=1S/C28H27F2NOS.C2H4/c29-21-12-13-23(25(30)19-21)26(32)11-6-16-31-17-14-28(15-18-31)24-10-5-4-9-22(24)27(33-28)20-7-2-1-3-8-20;1-2/h1-5,7-10,12-13,19,27H,6,11,14-18H2;1-2H2
InChIKeyABQFMSZOWQDSRZ-UHFFFAOYSA-N
XLogP7.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-2-enedioic acid;1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl]butan-1-one
CID 70532162
1-(3-fluorophenyl)-1'-methylspiro[1H-2-benzothiophene-3,4'-piperidine]
CID 12694069
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]butan-1-one
CID 54014448
1-(2,4-difluorophenyl)-4-phenylbutan-1-one
CID 63084036
1-(2,4-difluorophenyl)-4-(4-methyl-2-phenylpiperazin-1-yl)butane-1,4-dione
CID 71891108
1-(2-fluoro-4-methylphenyl)-4-pyrrolidin-1-ylbutan-1-one
CID 58514896
1-(4-fluoro-2-hydroxyphenyl)-4-[4-[2-(N-phenylanilino)ethyl]piperazin-1-yl]butan-1-one
CID 70590386
N-[2-[4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]butanoyl]-5-fluorophenyl]acetamide
CID 21390741
1-(2,4-difluorophenyl)dodecan-1-one
CID 65448734
1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-4-(2,4-difluorophenyl)butane-1,4-dione
CID 120744202
5-fluoro-2-[4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)butanoyl]benzenediazonium
CID 10321889

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene?
The IUPAC name of 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene (CID 70533174) is 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene.
What is the SMILES notation for 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene?
The canonical SMILES for 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene is C=C.O=C(CCCN1CCC2(CC1)SC(c1ccccc1)c1ccccc12)c1ccc(F)cc1F.
What is the InChIKey of 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene?
The InChIKey is ABQFMSZOWQDSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2NOS.C2H4/c29-21-12-13-23(25(30)19-21)26(32)11-6-16-31-17-14-28(15-18-31)24-10-5-4-9-22(24)27(33-28)20-7-2-1-3-8-20;1-2/h1-5,7-10,12-13,19,27H,6,11,14-18H2;1-2H2.
What are the key properties of 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene?
1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene has a molecular weight of 491.65 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-difluorophenyl)-4-(1-phenylspiro[1H-2-benzothiophene-3,4'-piperidine]-1'-yl)butan-1-one;ethene is sourced from PubChem (CID 70533174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).