3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid

C28H27NO4S — CID 10096411

IUPAC3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccccc3CCC(=O)O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)23-17-22-11-7-15-29-27(22)25(18-23)21-10-6-9-20(16-21)24-12-5-4-8-19(24)13-14-26(30)31/h4-12,15-18H,13-14H2,1-3H3,(H,30,31)
InChIKeyRLBJNLXTZOWJKN-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.87
Rot. Bonds7

About 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid

3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (PubChem CID 10096411) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
PubChem CID10096411
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccccc3CCC(=O)O)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)23-17-22-11-7-15-29-27(22)25(18-23)21-10-6-9-20(16-21)24-12-5-4-8-19(24)13-14-26(30)31/h4-12,15-18H,13-14H2,1-3H3,(H,30,31)
InChIKeyRLBJNLXTZOWJKN-UHFFFAOYSA-N
XLogP5.87
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10144464
(E)-3-(3-(6-isopropylquinolin-8-yl)phenyl)-2-(4-(methylsulfonyl)phenyl)acrylic acid
CID 10183769
3-Fluoro-2-methyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-ol
CID 10210431
2-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-cyclopropanecarboxylic acid
CID 10345293
2,2-Dimethyl-3-(4-(methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-1-ol
CID 45484534
4-Hydroxy-4-methyl-2-(4-(methylsulfonyl)phenyl)-1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)pentan-3-one
CID 9960211
3-{3''-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-4-yl}-3-methyl-butyric acid
CID 10051746
3-(4-(Methylsulfonyl)phenyl)-4-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)butan-2-one
CID 10120032
4,4-Dimethyl-2-(4-(methylsulfonyl)phenyl)-1-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)pentan-3-one
CID 10145190
2-(4-(Methylsulfonyl)phenyl)-3-(3-(6-(2-(methylsulfonyl)propan-2-yl)quinolin-8-yl)phenyl)propan-1-ol
CID 10187078
2,2-Dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
CID 10323760
3-{3'-[6-(1-Methanesulfonyl-1-methyl-ethyl)-quinolin-8-yl]-biphenyl-3-yl}-propionic acid
CID 10367597

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (CID 10096411) is 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid is CC(C)(c1cc(-c2cccc(-c3ccccc3CCC(=O)O)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The InChIKey is RLBJNLXTZOWJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)23-17-22-11-7-15-29-27(22)25(18-23)21-10-6-9-20(16-21)24-12-5-4-8-19(24)13-14-26(30)31/h4-12,15-18H,13-14H2,1-3H3,(H,30,31).
What are the key properties of 3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
3-[2-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid has a molecular weight of 473.59 g/mol, XLogP of 5.87, 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]propanoic acid is sourced from PubChem (CID 10096411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).