(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol

C25H20ClF4NO3S — CID 126662289

About (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol

(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol (PubChem CID 126662289) has the molecular formula C25H20ClF4NO3S and a molecular weight of 525.95 g/mol. Its IUPAC name is (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol.

Molecular Properties

• Compound Name: (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
• PubChem CID: 126662289
• Molecular Formula: C25H20ClF4NO3S
• Molecular Weight: 525.95 g/mol
• Exact Mass: 525.08
• IUPAC Name: (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol
• SMILES: C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@@H](O)C2)c1c(F)cccc1Cl
• InChI: InChI=1S/C25H20ClF4NO3S/c1-15(24-21(26)6-3-7-22(24)27)10-16-8-9-17-12-19(32)14-31(23(17)11-16)35(33,34)20-5-2-4-18(13-20)25(28,29)30/h2-11,13,19,32H,12,14H2,1H3/b15-10+/t19-/m0/s1
• InChIKey: VJCBRQWTEYLUDK-XATQLNLPSA-N
• XLogP: 6.17
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.95
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol (CID 126662289) is (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol.

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

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

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

The InChIKey is VJCBRQWTEYLUDK-XATQLNLPSA-N. The full InChI is InChI=1S/C25H20ClF4NO3S/c1-15(24-21(26)6-3-7-22(24)27)10-16-8-9-17-12-19(32)14-31(23(17)11-16)35(33,34)20-5-2-4-18(13-20)25(28,29)30/h2-11,13,19,32H,12,14H2,1H3/b15-10+/t19-/m0/s1.

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

(3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol has a molecular weight of 525.95 g/mol, XLogP of 6.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-ol is sourced from PubChem (CID 126662289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).