7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C22H17ClF3NO2 — CID 17060660

IUPAC7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C2=C(CC(c3ccccc3Cl)CC2=O)N1
InChIInChI=1S/C22H17ClF3NO2/c23-17-4-2-1-3-15(17)13-9-18-21(19(28)10-13)16(11-20(29)27-18)12-5-7-14(8-6-12)22(24,25)26/h1-8,13,16H,9-11H2,(H,27,29)
InChIKeyRUVCFXSTCGDNRO-UHFFFAOYSA-N
MW419.83 g/mol
LogP5.36
Rot. Bonds2

About 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17060660) has the molecular formula C22H17ClF3NO2 and a molecular weight of 419.83 g/mol. Its IUPAC name is 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17060660
Molecular FormulaC22H17ClF3NO2
Molecular Weight419.83 g/mol
Exact Mass419.09
IUPAC Name7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(C(F)(F)F)cc2)C2=C(CC(c3ccccc3Cl)CC2=O)N1
InChIInChI=1S/C22H17ClF3NO2/c23-17-4-2-1-3-15(17)13-9-18-21(19(28)10-13)16(11-20(29)27-18)12-5-7-14(8-6-12)22(24,25)26/h1-8,13,16H,9-11H2,(H,27,29)
InChIKeyRUVCFXSTCGDNRO-UHFFFAOYSA-N
XLogP5.36
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.83
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17060660) is 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2ccc(C(F)(F)F)cc2)C2=C(CC(c3ccccc3Cl)CC2=O)N1.
What is the InChIKey of 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is RUVCFXSTCGDNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3NO2/c23-17-4-2-1-3-15(17)13-9-18-21(19(28)10-13)16(11-20(29)27-18)12-5-7-14(8-6-12)22(24,25)26/h1-8,13,16H,9-11H2,(H,27,29).
What are the key properties of 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 419.83 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chlorophenyl)-4-[4-(trifluoromethyl)phenyl]-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17060660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).