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

C20H16ClFN2O2 — CID 170042773

IUPAC3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C20H16ClFN2O2/c1-3-19-23-18-11-17(22)13(5-4-12(2)25)10-16(18)20(26)24(19)15-8-6-14(21)7-9-15/h4-11H,3H2,1-2H3/b5-4+
InChIKeyCJZMWLHBGYSMJT-SNAWJCMRSA-N
MW370.81 g/mol
LogP4.34
Rot. Bonds4

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

3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one (PubChem CID 170042773) has the molecular formula C20H16ClFN2O2 and a molecular weight of 370.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one
PubChem CID170042773
Molecular FormulaC20H16ClFN2O2
Molecular Weight370.81 g/mol
Exact Mass370.09
IUPAC Name3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C20H16ClFN2O2/c1-3-19-23-18-11-17(22)13(5-4-12(2)25)10-16(18)20(26)24(19)15-8-6-14(21)7-9-15/h4-11H,3H2,1-2H3/b5-4+
InChIKeyCJZMWLHBGYSMJT-SNAWJCMRSA-N
XLogP4.34
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 54.34
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

2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]-3-phenylquinazolin-4-one
CID 170042705
(E)-3-(2-ethyl-7-fluoro-4-oxo-3-phenylquinazolin-6-yl)prop-2-enoic acid
CID 169081632
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
(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
4-(4-chloro-2-fluorophenyl)but-3-en-2-one
CID 67127595
(E)-3-[2-ethyl-7-fluoro-3-(2-fluoro-6-methylphenyl)-4-oxoquinazolin-6-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 166885883
7-chloro-3-(2,6-dimethylphenyl)-2-ethyl-6-methylquinazolin-4-one
CID 162386036
ethyl 2-[3-(3,5-dimethylphenyl)-2-ethyl-7-fluoro-4-oxoquinazolin-6-yl]prop-2-enoate
CID 175393587
1-(4-chlorophenyl)-2-ethylbenzimidazole-5-carboxylic acid
CID 43140431
3-(4-bromo-2,6-dimethylphenyl)-2-ethyl-7-fluoro-6-methylquinazolin-4-one;ethane
CID 162386122

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one (CID 170042773) is 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
The InChIKey is CJZMWLHBGYSMJT-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H16ClFN2O2/c1-3-19-23-18-11-17(22)13(5-4-12(2)25)10-16(18)20(26)24(19)15-8-6-14(21)7-9-15/h4-11H,3H2,1-2H3/b5-4+.
What are the key properties of 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one?
3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one has a molecular weight of 370.81 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-ethyl-7-fluoro-6-[(E)-3-oxobut-1-enyl]quinazolin-4-one is sourced from PubChem (CID 170042773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).