2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile

C21H19FN2O — CID 169256867

IUPAC2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(=O)c2c(C#N)cc(F)cc2[nH]1
InChIInChI=1S/C21H19FN2O/c1-12-7-14(21(2,3)4)5-6-16(12)17-10-19(25)20-13(11-23)8-15(22)9-18(20)24-17/h5-10H,1-4H3,(H,24,25)
InChIKeyYNMMXZSUSVYSDT-UHFFFAOYSA-N
MW334.39 g/mol
LogP4.81
Rot. Bonds1

About 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile

2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile (PubChem CID 169256867) has the molecular formula C21H19FN2O and a molecular weight of 334.39 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
PubChem CID169256867
Molecular FormulaC21H19FN2O
Molecular Weight334.39 g/mol
Exact Mass334.15
IUPAC Name2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile
SMILESCc1cc(C(C)(C)C)ccc1-c1cc(=O)c2c(C#N)cc(F)cc2[nH]1
InChIInChI=1S/C21H19FN2O/c1-12-7-14(21(2,3)4)5-6-16(12)17-10-19(25)20-13(11-23)8-15(22)9-18(20)24-17/h5-10H,1-4H3,(H,24,25)
InChIKeyYNMMXZSUSVYSDT-UHFFFAOYSA-N
XLogP4.81
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 54.81
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-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile?
The IUPAC name of 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile (CID 169256867) is 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile is Cc1cc(C(C)(C)C)ccc1-c1cc(=O)c2c(C#N)cc(F)cc2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile?
The InChIKey is YNMMXZSUSVYSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN2O/c1-12-7-14(21(2,3)4)5-6-16(12)17-10-19(25)20-13(11-23)8-15(22)9-18(20)24-17/h5-10H,1-4H3,(H,24,25).
What are the key properties of 2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile?
2-(4-tert-butyl-2-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile has a molecular weight of 334.39 g/mol, XLogP of 4.81, 1 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-methylphenyl)-7-fluoro-4-oxo-1H-quinoline-5-carbonitrile is sourced from PubChem (CID 169256867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).