3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid

C28H27NO4S — CID 10479990

IUPAC3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(CCC(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)24-17-23-8-5-15-29-27(23)25(18-24)22-7-4-6-21(16-22)20-12-9-19(10-13-20)11-14-26(30)31/h4-10,12-13,15-18H,11,14H2,1-3H3,(H,30,31)
InChIKeyOIKJUFYYUTXRTF-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.87
Rot. Bonds7

About 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid

3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (PubChem CID 10479990) has the molecular formula C28H27NO4S and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
PubChem CID10479990
Molecular FormulaC28H27NO4S
Molecular Weight473.59 g/mol
Exact Mass473.17
IUPAC Name3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
SMILESCC(C)(c1cc(-c2cccc(-c3ccc(CCC(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIInChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)24-17-23-8-5-15-29-27(23)25(18-24)22-7-4-6-21(16-22)20-12-9-19(10-13-20)11-14-26(30)31/h4-10,12-13,15-18H,11,14H2,1-3H3,(H,30,31)
InChIKeyOIKJUFYYUTXRTF-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (CID 10479990) is 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid is CC(C)(c1cc(-c2cccc(-c3ccc(CCC(=O)O)cc3)c2)c2ncccc2c1)S(C)(=O)=O.
What is the InChIKey of 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
The InChIKey is OIKJUFYYUTXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO4S/c1-28(2,34(3,32)33)24-17-23-8-5-15-29-27(23)25(18-24)22-7-4-6-21(16-22)20-12-9-19(10-13-20)11-14-26(30)31/h4-10,12-13,15-18H,11,14H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?
3-[4-[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-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 10479990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).