(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C30H27ClF3NO4 — CID 71626145

About (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71626145) has the molecular formula C30H27ClF3NO4 and a molecular weight of 558.00 g/mol. Its IUPAC name is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 71626145
• Molecular Formula: C30H27ClF3NO4
• Molecular Weight: 558.00 g/mol
• Exact Mass: 557.16
• IUPAC Name: (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1cc2c(ccc(=O)n2Cc2cccc(C(F)(F)F)c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H27ClF3NO4/c1-17-14-23-22(12-13-24(36)35(23)16-18-6-5-7-20(15-18)30(32,33)34)26(19-8-10-21(31)11-9-19)25(17)27(28(37)38)39-29(2,3)4/h5-15,27H,16H2,1-4H3,(H,37,38)/t27-/m0/s1
• InChIKey: UCXKJQYJLVBTHO-MHZLTWQESA-N
• XLogP: 7.64
• TPSA: 68.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.00
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71626145) is (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2c(ccc(=O)n2Cc2cccc(C(F)(F)F)c2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is UCXKJQYJLVBTHO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H27ClF3NO4/c1-17-14-23-22(12-13-24(36)35(23)16-18-6-5-7-20(15-18)30(32,33)34)26(19-8-10-21(31)11-9-19)25(17)27(28(37)38)39-29(2,3)4/h5-15,27H,16H2,1-4H3,(H,37,38)/t27-/m0/s1.

What are the key properties of (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 558.00 g/mol, XLogP of 7.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(4-chlorophenyl)-7-methyl-2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71626145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).