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

C20H17FN2O2 — CID 170042705

IUPAC2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one
SMILESCCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17FN2O2/c1-3-19-22-18-12-17(21)14(10-9-13(2)24)11-16(18)20(25)23(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3/b10-9+
InChIKeyPZQGWPWDXWRUFV-MDZDMXLPSA-N
MW336.37 g/mol
LogP3.69
Rot. Bonds4

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

2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one (PubChem CID 170042705) has the molecular formula C20H17FN2O2 and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one
PubChem CID170042705
Molecular FormulaC20H17FN2O2
Molecular Weight336.37 g/mol
Exact Mass336.13
IUPAC Name2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one
SMILESCCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccccc1
InChIInChI=1S/C20H17FN2O2/c1-3-19-22-18-12-17(21)14(10-9-13(2)24)11-16(18)20(25)23(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3/b10-9+
InChIKeyPZQGWPWDXWRUFV-MDZDMXLPSA-N
XLogP3.69
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 53.69
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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Related Compounds

(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
CID 169081632
3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
CID 170042773
3-[3-(4-bromophenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoic acid
CID 175393577
3-(2,4-dimethylphenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
CID 170042699
2-ethyl-3-phenylquinazolin-4-one
CID 719985
(E)-3-[3-(4-bromo-2,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]-N-hydroxyprop-2-enamide
CID 162386194
3-[3-(2,6-dichlorophenyl)-7-fluoro-2-methyl-4-oxoquinazolin-6-yl]prop-2-enoic acid
CID 175393607
2-ethyl-3-(2-fluorophenyl)-6-iodoquinazolin-4-one
CID 1290191
(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 166885883
ethane;2-ethyl-3-(4-methylphenyl)quinazolin-4-one
CID 90844218
2-ethyl-3-phenylbenzimidazole-5-carboxylic acid
CID 80502841
ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate
CID 175393587

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one (CID 170042705) is 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one is CCc1nc2cc(F)c(/C=C/C(C)=O)cc2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one?
The InChIKey is PZQGWPWDXWRUFV-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H17FN2O2/c1-3-19-22-18-12-17(21)14(10-9-13(2)24)11-16(18)20(25)23(19)15-7-5-4-6-8-15/h4-12H,3H2,1-2H3/b10-9+.
What are the key properties of 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one?
2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one has a molecular weight of 336.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 170042705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).