2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one

C21H23NO — CID 169256836

IUPAC2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one
SMILESCCc1cc(C(C)(C)C)ccc1-c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C21H23NO/c1-5-14-12-15(21(2,3)4)10-11-16(14)19-13-20(23)17-8-6-7-9-18(17)22-19/h6-13H,5H2,1-4H3,(H,22,23)
InChIKeyVSYZGWXGLIHKBM-UHFFFAOYSA-N
MW305.42 g/mol
LogP5.05
Rot. Bonds2

About 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one

2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one (PubChem CID 169256836) has the molecular formula C21H23NO and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one
PubChem CID169256836
Molecular FormulaC21H23NO
Molecular Weight305.42 g/mol
Exact Mass305.18
IUPAC Name2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one
SMILESCCc1cc(C(C)(C)C)ccc1-c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C21H23NO/c1-5-14-12-15(21(2,3)4)10-11-16(14)19-13-20(23)17-8-6-7-9-18(17)22-19/h6-13H,5H2,1-4H3,(H,22,23)
InChIKeyVSYZGWXGLIHKBM-UHFFFAOYSA-N
XLogP5.05
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.42
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one?
The IUPAC name of 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one (CID 169256836) is 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one?
The canonical SMILES for 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one is CCc1cc(C(C)(C)C)ccc1-c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one?
The InChIKey is VSYZGWXGLIHKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO/c1-5-14-12-15(21(2,3)4)10-11-16(14)19-13-20(23)17-8-6-7-9-18(17)22-19/h6-13H,5H2,1-4H3,(H,22,23).
What are the key properties of 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one?
2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one has a molecular weight of 305.42 g/mol, XLogP of 5.05, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butyl-2-ethylphenyl)-1H-quinolin-4-one is sourced from PubChem (CID 169256836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).