4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid

C23H16BrCl7N4O2 — CID 118037784

IUPAC4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid
SMILESO=C(O)C1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC(Br)(c2ccccc2)N(CCCl)c2ccccc21
InChIInChI=1S/C23H16BrCl7N4O2/c24-21(13-6-2-1-3-7-13)12-20(19(36)37,14-8-4-5-9-15(14)35(21)11-10-25)16-32-17(22(26,27)28)34-18(33-16)23(29,30)31/h1-9H,10-12H2,(H,36,37)
InChIKeyLLTZMGJIJLZQQZ-UHFFFAOYSA-N
MW708.48 g/mol
LogP7.59
Rot. Bonds5

About 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid

4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid (PubChem CID 118037784) has the molecular formula C23H16BrCl7N4O2 and a molecular weight of 708.48 g/mol. Its IUPAC name is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid.

Molecular Properties

Compound Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid
PubChem CID118037784
Molecular FormulaC23H16BrCl7N4O2
Molecular Weight708.48 g/mol
Exact Mass703.83
IUPAC Name4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid
SMILESO=C(O)C1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC(Br)(c2ccccc2)N(CCCl)c2ccccc21
InChIInChI=1S/C23H16BrCl7N4O2/c24-21(13-6-2-1-3-7-13)12-20(19(36)37,14-8-4-5-9-15(14)35(21)11-10-25)16-32-17(22(26,27)28)34-18(33-16)23(29,30)31/h1-9H,10-12H2,(H,36,37)
InChIKeyLLTZMGJIJLZQQZ-UHFFFAOYSA-N
XLogP7.59
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.48
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid?
The IUPAC name of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid (CID 118037784) is 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid.
What is the SMILES notation for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid?
The canonical SMILES for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid is O=C(O)C1(c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)CC(Br)(c2ccccc2)N(CCCl)c2ccccc21.
What is the InChIKey of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid?
The InChIKey is LLTZMGJIJLZQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrCl7N4O2/c24-21(13-6-2-1-3-7-13)12-20(19(36)37,14-8-4-5-9-15(14)35(21)11-10-25)16-32-17(22(26,27)28)34-18(33-16)23(29,30)31/h1-9H,10-12H2,(H,36,37).
What are the key properties of 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid?
4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid has a molecular weight of 708.48 g/mol, XLogP of 7.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]-2-bromo-1-(2-chloroethyl)-2-phenyl-3H-quinoline-4-carboxylic acid is sourced from PubChem (CID 118037784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).