2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one

C22H24FNO2 — CID 169256261

IUPAC2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one
SMILESCOc1cc(F)c2c(=O)cc(-c3cc(C)c(C(C)(C)C)cc3C)[nH]c2c1
InChIInChI=1S/C22H24FNO2/c1-12-8-16(22(3,4)5)13(2)7-15(12)18-11-20(25)21-17(23)9-14(26-6)10-19(21)24-18/h7-11H,1-6H3,(H,24,25)
InChIKeyNQUDPCVRMIRPCY-UHFFFAOYSA-N
MW353.44 g/mol
LogP5.26
Rot. Bonds2

About 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one

2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one (PubChem CID 169256261) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one
PubChem CID169256261
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC Name2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one
SMILESCOc1cc(F)c2c(=O)cc(-c3cc(C)c(C(C)(C)C)cc3C)[nH]c2c1
InChIInChI=1S/C22H24FNO2/c1-12-8-16(22(3,4)5)13(2)7-15(12)18-11-20(25)21-17(23)9-14(26-6)10-19(21)24-18/h7-11H,1-6H3,(H,24,25)
InChIKeyNQUDPCVRMIRPCY-UHFFFAOYSA-N
XLogP5.26
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one?
The IUPAC name of 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one (CID 169256261) is 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one?
The canonical SMILES for 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one is COc1cc(F)c2c(=O)cc(-c3cc(C)c(C(C)(C)C)cc3C)[nH]c2c1.
What is the InChIKey of 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one?
The InChIKey is NQUDPCVRMIRPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-12-8-16(22(3,4)5)13(2)7-15(12)18-11-20(25)21-17(23)9-14(26-6)10-19(21)24-18/h7-11H,1-6H3,(H,24,25).
What are the key properties of 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one?
2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one has a molecular weight of 353.44 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2,5-dimethylphenyl)-5-fluoro-7-methoxy-1H-quinolin-4-one is sourced from PubChem (CID 169256261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).