6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C19H17ClF4N2O — CID 11853812

IUPAC6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H17ClF4N2O/c1-2-9-18(12-3-6-14(21)7-4-12)15-10-13(20)5-8-16(15)25-17(27)26(18)11-19(22,23)24/h3-8,10H,2,9,11H2,1H3,(H,25,27)
InChIKeyUMSZZDWDDFJAIH-UHFFFAOYSA-N
MW400.80 g/mol
LogP5.93
Rot. Bonds4

About 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11853812) has the molecular formula C19H17ClF4N2O and a molecular weight of 400.80 g/mol. Its IUPAC name is 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11853812
Molecular FormulaC19H17ClF4N2O
Molecular Weight400.80 g/mol
Exact Mass400.10
IUPAC Name6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESCCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H17ClF4N2O/c1-2-9-18(12-3-6-14(21)7-4-12)15-10-13(20)5-8-16(15)25-17(27)26(18)11-19(22,23)24/h3-8,10H,2,9,11H2,1H3,(H,25,27)
InChIKeyUMSZZDWDDFJAIH-UHFFFAOYSA-N
XLogP5.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.80
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11853812) is 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is CCCC1(c2ccc(F)cc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is UMSZZDWDDFJAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClF4N2O/c1-2-9-18(12-3-6-14(21)7-4-12)15-10-13(20)5-8-16(15)25-17(27)26(18)11-19(22,23)24/h3-8,10H,2,9,11H2,1H3,(H,25,27).
What are the key properties of 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 400.80 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-fluorophenyl)-4-propyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11853812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).