3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one

C19H17F3N2O — CID 11855365

IUPAC3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
SMILESC=CCC1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C19H17F3N2O/c1-2-10-19(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)23-18(25)24(19)12-17(21)22/h2-9,11,17H,1,10,12H2,(H,23,25)
InChIKeyTYGQHMLBWUBUQA-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.76
Rot. Bonds5

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

3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one (PubChem CID 11855365) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
PubChem CID11855365
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
SMILESC=CCC1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C19H17F3N2O/c1-2-10-19(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)23-18(25)24(19)12-17(21)22/h2-9,11,17H,1,10,12H2,(H,23,25)
InChIKeyTYGQHMLBWUBUQA-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(cyclopropylmethyl)-3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-1H-quinazolin-2-one
CID 59346595
3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one
CID 59346591
4-(4-fluorophenyl)-6-methyl-4-prop-2-enyl-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 162585614
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline
CID 141150782
1-(2,2-difluoroethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880613
2-phenyl-2-prop-2-enylindene-1,3-dione
CID 5121496
4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
CID 59346603
5-oxo-2,4-diphenyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylic acid
CID 69419771
(3S)-1,1,2,2,5-pentafluoro-3-methyl-3-prop-2-enylindene
CID 167031298
2-butyl-5-fluoro-2-prop-2-enyl-1H-indol-3-one
CID 177460445
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one?
The IUPAC name of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one (CID 11855365) is 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one is C=CCC1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one?
The InChIKey is TYGQHMLBWUBUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-2-10-19(13-6-4-3-5-7-13)15-11-14(20)8-9-16(15)23-18(25)24(19)12-17(21)22/h2-9,11,17H,1,10,12H2,(H,23,25).
What are the key properties of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one?
3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one has a molecular weight of 346.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one is sourced from PubChem (CID 11855365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).