7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

About 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid

7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (PubChem CID 118348713) has the molecular formula C26H20ClF4NO4S and a molecular weight of 553.96 g/mol. Its IUPAC name is 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name	7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
PubChem CID	118348713
Molecular Formula	C26H20ClF4NO4S
Molecular Weight	553.96 g/mol
Exact Mass	553.07
IUPAC Name	7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid
SMILES	C/C(=C\c1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)CC(C(=O)O)C2)c1c(F)cccc1Cl
InChI	InChI=1S/C26H20ClF4NO4S/c1-15(24-21(27)6-3-7-22(24)28)10-16-8-9-17-12-18(25(33)34)14-32(23(17)11-16)37(35,36)20-5-2-4-19(13-20)26(29,30)31/h2-11,13,18H,12,14H2,1H3,(H,33,34)/b15-10+
InChIKey	RPEODQWKPGWCLL-XNTDXEJSSA-N
XLogP	6.51
TPSA	74.68 Å²
H-Bond Donors	1
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.96
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid (CID 118348713) is 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid.

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

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

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

The InChIKey is RPEODQWKPGWCLL-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H20ClF4NO4S/c1-15(24-21(27)6-3-7-22(24)28)10-16-8-9-17-12-18(25(33)34)14-32(23(17)11-16)37(35,36)20-5-2-4-19(13-20)26(29,30)31/h2-11,13,18H,12,14H2,1H3,(H,33,34)/b15-10+.

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

7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid has a molecular weight of 553.96 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-2H-quinoline-3-carboxylic acid is sourced from PubChem (CID 118348713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).