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

C30H31NO4S — CID 10323760

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

2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (PubChem CID 10323760) has the molecular formula C30H31NO4S and a molecular weight of 501.65 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
• PubChem CID: 10323760
• Molecular Formula: C30H31NO4S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.20
• IUPAC Name: 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid
• SMILES: CC(C)(Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1)C(=O)O
• InChI: InChI=1S/C30H31NO4S/c1-29(2,28(32)33)19-20-11-13-21(14-12-20)22-8-6-9-23(16-22)26-18-25(30(3,4)36(5,34)35)17-24-10-7-15-31-27(24)26/h6-18H,19H2,1-5H3,(H,32,33)
• InChIKey: HRVCWXNJJCPKEK-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 84.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?

The IUPAC name of 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid (CID 10323760) is 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid.

What is the SMILES notation for 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?

The canonical SMILES for 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid is CC(C)(Cc1ccc(-c2cccc(-c3cc(C(C)(C)S(C)(=O)=O)cc4cccnc34)c2)cc1)C(=O)O.

What is the InChIKey of 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?

The InChIKey is HRVCWXNJJCPKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4S/c1-29(2,28(32)33)19-20-11-13-21(14-12-20)22-8-6-9-23(16-22)26-18-25(30(3,4)36(5,34)35)17-24-10-7-15-31-27(24)26/h6-18H,19H2,1-5H3,(H,32,33).

What are the key properties of 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid?

2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid has a molecular weight of 501.65 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[4-[3-[6-(2-methylsulfonylpropan-2-yl)quinolin-8-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 10323760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).