6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C18H15Cl2F3N2O — CID 11854337

IUPAC6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2cccc(Cl)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O/c1-2-17(11-4-3-5-12(19)8-11)14-9-13(20)6-7-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyQQUOQFYAQWTXHC-UHFFFAOYSA-N
MW403.23 g/mol
LogP6.06
Rot. Bonds3

About 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11854337) has the molecular formula C18H15Cl2F3N2O and a molecular weight of 403.23 g/mol. Its IUPAC name is 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11854337
Molecular FormulaC18H15Cl2F3N2O
Molecular Weight403.23 g/mol
Exact Mass402.05
IUPAC Name6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2cccc(Cl)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C18H15Cl2F3N2O/c1-2-17(11-4-3-5-12(19)8-11)14-9-13(20)6-7-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26)
InChIKeyQQUOQFYAQWTXHC-UHFFFAOYSA-N
XLogP6.06
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.23
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11854337) is 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2cccc(Cl)c2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is QQUOQFYAQWTXHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2F3N2O/c1-2-17(11-4-3-5-12(19)8-11)14-9-13(20)6-7-15(14)24-16(26)25(17)10-18(21,22)23/h3-9H,2,10H2,1H3,(H,24,26).
What are the key properties of 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 403.23 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(3-chlorophenyl)-4-ethyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11854337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).