3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol

C33H38FNO5S2 — CID 10189130

IUPAC3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H38FNO5S2/c1-7-32(36,8-2)33(34,26-14-16-28(17-15-26)41(5,37)38)22-23-11-9-12-24(19-23)29-21-27(31(3,4)42(6,39)40)20-25-13-10-18-35-30(25)29/h9-21,36H,7-8,22H2,1-6H3
InChIKeyCJDOTPCCDMBFDF-UHFFFAOYSA-N
MW611.80 g/mol
LogP6.54
Rot. Bonds10

About 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol

3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol (PubChem CID 10189130) has the molecular formula C33H38FNO5S2 and a molecular weight of 611.80 g/mol. Its IUPAC name is 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol.

Molecular Properties

Compound Name3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol
PubChem CID10189130
Molecular FormulaC33H38FNO5S2
Molecular Weight611.80 g/mol
Exact Mass611.22
IUPAC Name3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol
SMILESCCC(O)(CC)C(F)(Cc1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C33H38FNO5S2/c1-7-32(36,8-2)33(34,26-14-16-28(17-15-26)41(5,37)38)22-23-11-9-12-24(19-23)29-21-27(31(3,4)42(6,39)40)20-25-13-10-18-35-30(25)29/h9-21,36H,7-8,22H2,1-6H3
InChIKeyCJDOTPCCDMBFDF-UHFFFAOYSA-N
XLogP6.54
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.80
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol?
The IUPAC name of 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol (CID 10189130) is 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol.
What is the SMILES notation for 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol?
The canonical SMILES for 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol is CCC(O)(CC)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-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol?
The InChIKey is CJDOTPCCDMBFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FNO5S2/c1-7-32(36,8-2)33(34,26-14-16-28(17-15-26)41(5,37)38)22-23-11-9-12-24(19-23)29-21-27(31(3,4)42(6,39)40)20-25-13-10-18-35-30(25)29/h9-21,36H,7-8,22H2,1-6H3.
What are the key properties of 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol?
3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol has a molecular weight of 611.80 g/mol, XLogP of 6.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-fluoro-2-(4-methylsulfonylphenyl)-1-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]pentan-3-ol is sourced from PubChem (CID 10189130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).