3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol

C28H29NO3S — CID 10027248

IUPAC3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(-c3ccccc3CCCO)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H29NO3S/c1-28(2,33(3,31)32)24-18-23-12-7-15-29-27(23)26(19-24)22-11-6-10-21(17-22)25-14-5-4-9-20(25)13-8-16-30/h4-7,9-12,14-15,17-19,30H,8,13,16H2,1-3H3
InChIKeyJIIVWJZGOOTPIT-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.77
Rot. Bonds7

About 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol

3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol (PubChem CID 10027248) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
PubChem CID10027248
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol
SMILESCC(C)(c1cc(-c2cccc(-c3ccccc3CCCO)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H29NO3S/c1-28(2,33(3,31)32)24-18-23-12-7-15-29-27(23)26(19-24)22-11-6-10-21(17-22)25-14-5-4-9-20(25)13-8-16-30/h4-7,9-12,14-15,17-19,30H,8,13,16H2,1-3H3
InChIKeyJIIVWJZGOOTPIT-UHFFFAOYSA-N
XLogP5.77
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]-3-pyridinyl]propan-2-ol
CID 69373655
2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
8-[3-(4-chloro-3-pyridinyl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 68956671
8-[3-(5-chlorothiophen-2-yl)phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 10478502
6-(2-methylsulfonylpropan-2-yl)-8-[3-(1-oxidoquinolin-1-ium-3-yl)phenyl]quinoline
CID 11754393
3-fluoro-2-methyl-3-(4-methylsulfonylphenyl)-4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]butan-2-ol
CID 10210431
6-(2-methylsulfonylpropan-2-yl)-8-[3-[5-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]quinoline
CID 68958878
8-[3-[(E)-2-(4-methylsulfonylphenyl)ethenyl]phenyl]-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 22083698
6,7-dichloro-2-(4-methylsulfonylphenyl)-3-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]quinoxaline
CID 68956658
(2-chlorophenyl)-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]methanethiol
CID 87613568
8-(5-bromo-3-pyridinyl)-6-(2-methylsulfonylpropan-2-yl)quinoline
CID 69373232
methyl 2-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 10345856

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol?
The IUPAC name of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol (CID 10027248) is 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol.
What is the SMILES notation for 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol?
The canonical SMILES for 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol is CC(C)(c1cc(-c2cccc(-c3ccccc3CCCO)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol?
The InChIKey is JIIVWJZGOOTPIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-28(2,33(3,31)32)24-18-23-12-7-15-29-27(23)26(19-24)22-11-6-10-21(17-22)25-14-5-4-9-20(25)13-8-16-30/h4-7,9-12,14-15,17-19,30H,8,13,16H2,1-3H3.
What are the key properties of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol?
3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol has a molecular weight of 459.61 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propan-1-ol is sourced from PubChem (CID 10027248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).