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

C19H18ClF3N2O — CID 11854336

IUPAC6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(C)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H18ClF3N2O/c1-3-18(13-6-4-12(2)5-7-13)15-10-14(20)8-9-16(15)24-17(26)25(18)11-19(21,22)23/h4-10H,3,11H2,1-2H3,(H,24,26)
InChIKeyXECFVORMTLAJJH-UHFFFAOYSA-N
MW382.81 g/mol
LogP5.71
Rot. Bonds3

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

6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11854336) has the molecular formula C19H18ClF3N2O and a molecular weight of 382.81 g/mol. Its IUPAC name is 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11854336
Molecular FormulaC19H18ClF3N2O
Molecular Weight382.81 g/mol
Exact Mass382.11
IUPAC Name6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCC1(c2ccc(C)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H18ClF3N2O/c1-3-18(13-6-4-12(2)5-7-13)15-10-14(20)8-9-16(15)24-17(26)25(18)11-19(21,22)23/h4-10H,3,11H2,1-2H3,(H,24,26)
InChIKeyXECFVORMTLAJJH-UHFFFAOYSA-N
XLogP5.71
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.81
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11854336) is 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCC1(c2ccc(C)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is XECFVORMTLAJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O/c1-3-18(13-6-4-12(2)5-7-13)15-10-14(20)8-9-16(15)24-17(26)25(18)11-19(21,22)23/h4-10H,3,11H2,1-2H3,(H,24,26).
What are the key properties of 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 382.81 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-ethyl-4-(4-methylphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11854336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).