3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one

C22H21FN2O2 — CID 170042699

IUPAC3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
SMILESCCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C22H21FN2O2/c1-5-21-24-19-12-18(23)16(8-7-15(4)26)11-17(19)22(27)25(21)20-9-6-13(2)10-14(20)3/h6-12H,5H2,1-4H3/b8-7+
InChIKeyCGGTZVHSDKAGIG-BQYQJAHWSA-N
MW364.42 g/mol
LogP4.31
Rot. Bonds4

About 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one

3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one (PubChem CID 170042699) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
PubChem CID170042699
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
SMILESCCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccc(C)cc1C
InChIInChI=1S/C22H21FN2O2/c1-5-21-24-19-12-18(23)16(8-7-15(4)26)11-17(19)22(27)25(21)20-9-6-13(2)10-14(20)3/h6-12H,5H2,1-4H3/b8-7+
InChIKeyCGGTZVHSDKAGIG-BQYQJAHWSA-N
XLogP4.31
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The IUPAC name of 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one (CID 170042699) is 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The canonical SMILES for 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one is CCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccc(C)cc1C.
What is the InChIKey of 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The InChIKey is CGGTZVHSDKAGIG-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-5-21-24-19-12-18(23)16(8-7-15(4)26)11-17(19)22(27)25(21)20-9-6-13(2)10-14(20)3/h6-12H,5H2,1-4H3/b8-7+.
What are the key properties of 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one has a molecular weight of 364.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one is sourced from PubChem (CID 170042699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).