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

C19H17F3N2O — CID 59346591

IUPAC3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one
SMILESC=C(C)C1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C19H17F3N2O/c1-12(2)19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)23-18(25)24(19)11-17(21)22/h3-10,17H,1,11H2,2H3,(H,23,25)
InChIKeyMWCHJDQFVMGCQN-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.76
Rot. Bonds4

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

3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one (PubChem CID 59346591) 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-1-en-2-yl-1H-quinazolin-2-one.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one
PubChem CID59346591
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one
SMILESC=C(C)C1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F
InChIInChI=1S/C19H17F3N2O/c1-12(2)19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)23-18(25)24(19)11-17(21)22/h3-10,17H,1,11H2,2H3,(H,23,25)
InChIKeyMWCHJDQFVMGCQN-UHFFFAOYSA-N
XLogP4.76
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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

3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-2-enyl-1H-quinazolin-2-one
CID 11855365
4-(cyclopropylmethyl)-3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-1H-quinazolin-2-one
CID 59346595
5-fluoro-3-hydroxy-3-phenacyl-1H-indol-2-one
CID 2944765
1-(2,2-difluoroethyl)-3,6,6-trimethyl-3-phenylpiperazine-2,5-dione
CID 64880613
3-(2,2-difluoroethyl)-4-(2-ethylbutyl)-6-fluoro-4-phenylquinazoline
CID 141150782
6-chloro-4-ethyl-4-(4-fluorophenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 11853810
4-butyl-6-chloro-4-cyclopropyl-3-(2,2-difluoroethyl)-1H-quinazolin-2-one
CID 59346603
6-chloro-4-(4-fluorophenyl)-4-hydroxy-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one;ethane
CID 143744530
2-(5-fluoro-2-oxo-3-phenyl-1-benzofuran-3-yl)acetic acid
CID 14303494
(3S)-5-fluoro-3-hydroxy-3-(nitromethyl)-1H-indol-2-one
CID 129396744
1-(7-fluoro-3,3-dimethyl-2,4-dihydroquinoxalin-1-yl)ethanone
CID 82392213
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
CID 82093591

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one?
The IUPAC name of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one (CID 59346591) is 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one.
What is the SMILES notation for 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one?
The canonical SMILES for 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one is C=C(C)C1(c2ccccc2)c2cc(F)ccc2NC(=O)N1CC(F)F.
What is the InChIKey of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one?
The InChIKey is MWCHJDQFVMGCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c1-12(2)19(13-6-4-3-5-7-13)15-10-14(20)8-9-16(15)23-18(25)24(19)11-17(21)22/h3-10,17H,1,11H2,2H3,(H,23,25).
What are the key properties of 3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one?
3-(2,2-difluoroethyl)-6-fluoro-4-phenyl-4-prop-1-en-2-yl-1H-quinazolin-2-one has a molecular weight of 346.35 g/mol, XLogP of 4.76, 4 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-1-en-2-yl-1H-quinazolin-2-one is sourced from PubChem (CID 59346591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).