4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one

C20H18F4N2O — CID 162585614

IUPAC4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESC=CCC1(c2ccc(F)cc2)c2cc(C)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C20H18F4N2O/c1-3-10-19(14-5-7-15(21)8-6-14)16-11-13(2)4-9-17(16)25-18(27)26(19)12-20(22,23)24/h3-9,11H,1,10,12H2,2H3,(H,25,27)
InChIKeyBIVXRCDEUDTHOG-UHFFFAOYSA-N
MW378.37 g/mol
LogP5.36
Rot. Bonds4

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

4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (PubChem CID 162585614) has the molecular formula C20H18F4N2O and a molecular weight of 378.37 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
PubChem CID162585614
Molecular FormulaC20H18F4N2O
Molecular Weight378.37 g/mol
Exact Mass378.14
IUPAC Name4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
SMILESC=CCC1(c2ccc(F)cc2)c2cc(C)ccc2NC(=O)N1CC(F)(F)F
InChIInChI=1S/C20H18F4N2O/c1-3-10-19(14-5-7-15(21)8-6-14)16-11-13(2)4-9-17(16)25-18(27)26(19)12-20(22,23)24/h3-9,11H,1,10,12H2,2H3,(H,25,27)
InChIKeyBIVXRCDEUDTHOG-UHFFFAOYSA-N
XLogP5.36
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.37
LogP ≤ 55.36
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 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The IUPAC name of 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one (CID 162585614) is 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one.
What is the SMILES notation for 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The canonical SMILES for 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is C=CCC1(c2ccc(F)cc2)c2cc(C)ccc2NC(=O)N1CC(F)(F)F.
What is the InChIKey of 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
The InChIKey is BIVXRCDEUDTHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F4N2O/c1-3-10-19(14-5-7-15(21)8-6-14)16-11-13(2)4-9-17(16)25-18(27)26(19)12-20(22,23)24/h3-9,11H,1,10,12H2,2H3,(H,25,27).
What are the key properties of 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one?
4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one has a molecular weight of 378.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one is sourced from PubChem (CID 162585614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).