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

C30H31NO4S — CID 10051746

IUPAC3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H31NO4S/c1-29(2,19-27(32)33)24-13-11-20(12-14-24)21-8-6-9-22(16-21)26-18-25(30(3,4)36(5,34)35)17-23-10-7-15-31-28(23)26/h6-18H,19H2,1-5H3,(H,32,33)
InChIKeyCDIRMNDOUXJQQX-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.60
Rot. Bonds7

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

3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid (PubChem CID 10051746) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid
PubChem CID10051746
Molecular FormulaC30H31NO4S
Molecular Weight501.65 g/mol
Exact Mass501.20
IUPAC Name3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid
SMILESCC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1
InChIInChI=1S/C30H31NO4S/c1-29(2,19-27(32)33)24-13-11-20(12-14-24)21-8-6-9-22(16-21)26-18-25(30(3,4)36(5,34)35)17-23-10-7-15-31-28(23)26/h6-18H,19H2,1-5H3,(H,32,33)
InChIKeyCDIRMNDOUXJQQX-UHFFFAOYSA-N
XLogP6.60
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid (CID 10051746) is 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid is CC(C)(CC(=O)O)c1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1.
What is the InChIKey of 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid?
The InChIKey is CDIRMNDOUXJQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-29(2,19-27(32)33)24-13-11-20(12-14-24)21-8-6-9-22(16-21)26-18-25(30(3,4)36(5,34)35)17-23-10-7-15-31-28(23)26/h6-18H,19H2,1-5H3,(H,32,33).
What are the key properties of 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid?
3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid has a molecular weight of 501.65 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]butanoic acid is sourced from PubChem (CID 10051746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).