4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

C21H16Cl2FNO2 — CID 17312602

IUPAC4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(Cl)c(Cl)c2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1
InChIInChI=1S/C21H16Cl2FNO2/c22-16-6-3-12(7-17(16)23)15-10-20(27)25-18-8-13(9-19(26)21(15)18)11-1-4-14(24)5-2-11/h1-7,13,15H,8-10H2,(H,25,27)
InChIKeyNCPNMLBFWRMSIU-UHFFFAOYSA-N
MW404.27 g/mol
LogP5.14
Rot. Bonds2

About 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione

4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (PubChem CID 17312602) has the molecular formula C21H16Cl2FNO2 and a molecular weight of 404.27 g/mol. Its IUPAC name is 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.

Molecular Properties

Compound Name4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
PubChem CID17312602
Molecular FormulaC21H16Cl2FNO2
Molecular Weight404.27 g/mol
Exact Mass403.05
IUPAC Name4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
SMILESO=C1CC(c2ccc(Cl)c(Cl)c2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1
InChIInChI=1S/C21H16Cl2FNO2/c22-16-6-3-12(7-17(16)23)15-10-20(27)25-18-8-13(9-19(26)21(15)18)11-1-4-14(24)5-2-11/h1-7,13,15H,8-10H2,(H,25,27)
InChIKeyNCPNMLBFWRMSIU-UHFFFAOYSA-N
XLogP5.14
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.27
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The IUPAC name of 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione (CID 17312602) is 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione.
What is the SMILES notation for 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The canonical SMILES for 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is O=C1CC(c2ccc(Cl)c(Cl)c2)C2=C(CC(c3ccc(F)cc3)CC2=O)N1.
What is the InChIKey of 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
The InChIKey is NCPNMLBFWRMSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FNO2/c22-16-6-3-12(7-17(16)23)15-10-20(27)25-18-8-13(9-19(26)21(15)18)11-1-4-14(24)5-2-11/h1-7,13,15H,8-10H2,(H,25,27).
What are the key properties of 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione?
4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione has a molecular weight of 404.27 g/mol, XLogP of 5.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dichlorophenyl)-7-(4-fluorophenyl)-1,3,4,6,7,8-hexahydroquinoline-2,5-dione is sourced from PubChem (CID 17312602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).