6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C19H16ClF3N2O — CID 11856183

IUPAC6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESC=CCC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H16ClF3N2O/c1-2-10-18(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)24-17(26)25(18)12-19(21,22)23/h2-9,11H,1,10,12H2,(H,24,26)
InChIKeyQAECJCPOESPYOM-UHFFFAOYSA-N
MW380.80 g/mol
LogP5.57
Rot. Bonds4

About 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 11856183) has the molecular formula C19H16ClF3N2O and a molecular weight of 380.80 g/mol. Its IUPAC name is 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID11856183
Molecular FormulaC19H16ClF3N2O
Molecular Weight380.80 g/mol
Exact Mass380.09
IUPAC Name6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESC=CCC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C19H16ClF3N2O/c1-2-10-18(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)24-17(26)25(18)12-19(21,22)23/h2-9,11H,1,10,12H2,(H,24,26)
InChIKeyQAECJCPOESPYOM-UHFFFAOYSA-N
XLogP5.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.80
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 11856183) is 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is C=CCC1(c2ccccc2)c2cc(Cl)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is QAECJCPOESPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N2O/c1-2-10-18(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)24-17(26)25(18)12-19(21,22)23/h2-9,11H,1,10,12H2,(H,24,26).
What are the key properties of 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 380.80 g/mol, XLogP of 5.57, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-phenyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 11856183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).