3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol

C31H34FNO5S2 — CID 10210431

IUPAC3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
SMILESCC(C)(O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H34FNO5S2/c1-29(2,40(6,37)38)25-18-23-11-8-16-33-28(23)27(19-25)22-10-7-9-21(17-22)20-31(32,30(3,4)34)24-12-14-26(15-13-24)39(5,35)36/h7-19,34H,20H2,1-6H3
InChIKeyYJWCQZYAZNXTHY-UHFFFAOYSA-N
MW583.75 g/mol
LogP5.76
Rot. Bonds8

About 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol

3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol (PubChem CID 10210431) has the molecular formula C31H34FNO5S2 and a molecular weight of 583.75 g/mol. Its IUPAC name is 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol.

Molecular Properties

Compound Name3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
PubChem CID10210431
Molecular FormulaC31H34FNO5S2
Molecular Weight583.75 g/mol
Exact Mass583.19
IUPAC Name3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
SMILESCC(C)(O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C31H34FNO5S2/c1-29(2,40(6,37)38)25-18-23-11-8-16-33-28(23)27(19-25)22-10-7-9-21(17-22)20-31(32,30(3,4)34)24-12-14-26(15-13-24)39(5,35)36/h7-19,34H,20H2,1-6H3
InChIKeyYJWCQZYAZNXTHY-UHFFFAOYSA-N
XLogP5.76
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.75
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The IUPAC name of 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol (CID 10210431) is 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol.
What is the SMILES notation for 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The canonical SMILES for 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol is CC(C)(O)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
The InChIKey is YJWCQZYAZNXTHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FNO5S2/c1-29(2,40(6,37)38)25-18-23-11-8-16-33-28(23)27(19-25)22-10-7-9-21(17-22)20-31(32,30(3,4)34)24-12-14-26(15-13-24)39(5,35)36/h7-19,34H,20H2,1-6H3.
What are the key properties of 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol?
3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol has a molecular weight of 583.75 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol is sourced from PubChem (CID 10210431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).