1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

C35H32FNO5S2 — CID 10168172

IUPAC1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H32FNO5S2/c1-35(2,44(4,41)42)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(3,39)40/h5-19,21-22,32H,20H2,1-4H3
InChIKeyDMPOYNQUJADULP-UHFFFAOYSA-N
MW629.78 g/mol
LogP6.93
Rot. Bonds9

About 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one

1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (PubChem CID 10168172) has the molecular formula C35H32FNO5S2 and a molecular weight of 629.78 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
PubChem CID10168172
Molecular FormulaC35H32FNO5S2
Molecular Weight629.78 g/mol
Exact Mass629.17
IUPAC Name1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one
SMILESCC(C)(c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C35H32FNO5S2/c1-35(2,44(4,41)42)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(3,39)40/h5-19,21-22,32H,20H2,1-4H3
InChIKeyDMPOYNQUJADULP-UHFFFAOYSA-N
XLogP6.93
TPSA98.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.78
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one (CID 10168172) is 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is CC(C)(c1cc(-c2cccc(CC(C(=O)c3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
The InChIKey is DMPOYNQUJADULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO5S2/c1-35(2,44(4,41)42)28-21-27-9-6-18-37-33(27)31(22-28)26-8-5-7-23(19-26)20-32(34(38)25-10-14-29(36)15-11-25)24-12-16-30(17-13-24)43(3,39)40/h5-19,21-22,32H,20H2,1-4H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one?
1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one has a molecular weight of 629.78 g/mol, XLogP of 6.93, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]propan-1-one is sourced from PubChem (CID 10168172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).