1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one

C24H20FNO3S — CID 143036309

IUPAC1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1=CC=C(C2=C(c3ccccc3)C(=O)N(c3ccc(F)cc3)C2)C=CC1
InChIInChI=1S/C24H20FNO3S/c1-30(28,29)21-9-5-8-17(10-15-21)22-16-26(20-13-11-19(25)12-14-20)24(27)23(22)18-6-3-2-4-7-18/h2-8,10-15H,9,16H2,1H3
InChIKeyPZFKGKMBTARQEX-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.44
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one

1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one (PubChem CID 143036309) has the molecular formula C24H20FNO3S and a molecular weight of 421.49 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one
PubChem CID143036309
Molecular FormulaC24H20FNO3S
Molecular Weight421.49 g/mol
Exact Mass421.11
IUPAC Name1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1=CC=C(C2=C(c3ccccc3)C(=O)N(c3ccc(F)cc3)C2)C=CC1
InChIInChI=1S/C24H20FNO3S/c1-30(28,29)21-9-5-8-17(10-15-21)22-16-26(20-13-11-19(25)12-14-20)24(27)23(22)18-6-3-2-4-7-18/h2-8,10-15H,9,16H2,1H3
InChIKeyPZFKGKMBTARQEX-UHFFFAOYSA-N
XLogP4.44
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methylphenyl)-3,4-diphenyl-2H-pyrrol-5-one
CID 71190811
1-(2-fluorophenyl)-3-(4-methylsulfonylphenyl)-4-phenyl-2H-pyrrol-5-one
CID 10319221
[4-[1-(4-fluorophenyl)-5-oxo-4-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70334302
[4-[4-(4-fluorophenyl)-5-oxo-1-phenyl-2H-pyrrol-3-yl]phenyl]methanesulfinic acid
CID 70335054
4-(4-fluorophenyl)-1-methyl-3-(4-methylsulfonylphenyl)-2H-pyrrol-5-one
CID 10337615
4-(4-fluorophenyl)-1-(4-methylsulfinylphenyl)-3-pyridin-4-yl-2H-pyrrol-5-one
CID 160588547
3-hydroxy-1-phenyl-4-(4-phenylphenyl)-2H-pyrrol-5-one
CID 67834371
3,4-bis(4-fluorophenyl)-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 634528
3-(4-fluorophenyl)-1-(4-methoxyphenyl)-4-methyl-2H-pyrrol-5-one
CID 10017519
10-phenyl-4H-anthracen-9-one
CID 173121655
4-amino-2-(4-fluorophenyl)-1-methyl-5-phenylpyrazol-3-one
CID 43342169
(2,5-dioxo-3,4-diphenylpyrrol-1-yl) (4-fluorophenyl)methanesulfonate
CID 175382108

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one (CID 143036309) is 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one is CS(=O)(=O)C1=CC=C(C2=C(c3ccccc3)C(=O)N(c3ccc(F)cc3)C2)C=CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one?
The InChIKey is PZFKGKMBTARQEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FNO3S/c1-30(28,29)21-9-5-8-17(10-15-21)22-16-26(20-13-11-19(25)12-14-20)24(27)23(22)18-6-3-2-4-7-18/h2-8,10-15H,9,16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one?
1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one has a molecular weight of 421.49 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-methylsulfonylcyclohepta-1,3,6-trien-1-yl)-4-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 143036309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).