2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid

C29H26ClF4NO5S — CID 129278545

About 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid

2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid (PubChem CID 129278545) has the molecular formula C29H26ClF4NO5S and a molecular weight of 612.04 g/mol. Its IUPAC name is 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid
• PubChem CID: 129278545
• Molecular Formula: C29H26ClF4NO5S
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.12
• IUPAC Name: 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](OC(C)(C)C(=O)O)C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C29H26ClF4NO5S/c1-17(26-23(30)8-5-9-24(26)31)12-18-10-11-19-14-21(40-28(2,3)27(36)37)16-35(25(19)13-18)41(38,39)22-7-4-6-20(15-22)29(32,33)34/h4-13,15,21H,14,16H2,1-3H3,(H,36,37)/b17-12+/t21-/m1/s1
• InChIKey: HWYVVGAFXXKRBK-GUOCTKQSSA-N
• XLogP: 7.06
• TPSA: 83.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid?

The IUPAC name of 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid (CID 129278545) is 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid.

What is the SMILES notation for 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid?

The canonical SMILES for 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid is C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](OC(C)(C)C(=O)O)C2)c1c(F)cccc1Cl.

What is the InChIKey of 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid?

The InChIKey is HWYVVGAFXXKRBK-GUOCTKQSSA-N. The full InChI is InChI=1S/C29H26ClF4NO5S/c1-17(26-23(30)8-5-9-24(26)31)12-18-10-11-19-14-21(40-28(2,3)27(36)37)16-35(25(19)13-18)41(38,39)22-7-4-6-20(15-22)29(32,33)34/h4-13,15,21H,14,16H2,1-3H3,(H,36,37)/b17-12+/t21-/m1/s1.

What are the key properties of 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid?

2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid has a molecular weight of 612.04 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]oxy]-2-methylpropanoic acid is sourced from PubChem (CID 129278545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).