2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one

C20H21NO — CID 169256966

IUPAC2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one
SMILESCc1ccc(C(C)(C)C)cc1-c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C20H21NO/c1-13-9-10-14(20(2,3)4)11-16(13)18-12-19(22)15-7-5-6-8-17(15)21-18/h5-12H,1-4H3,(H,21,22)
InChIKeyAGNDNAHYDGVIIF-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.80
Rot. Bonds1

About 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one

2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one (PubChem CID 169256966) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one
PubChem CID169256966
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one
SMILESCc1ccc(C(C)(C)C)cc1-c1cc(=O)c2ccccc2[nH]1
InChIInChI=1S/C20H21NO/c1-13-9-10-14(20(2,3)4)11-16(13)18-12-19(22)15-7-5-6-8-17(15)21-18/h5-12H,1-4H3,(H,21,22)
InChIKeyAGNDNAHYDGVIIF-UHFFFAOYSA-N
XLogP4.80
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one?
The IUPAC name of 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one (CID 169256966) is 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one.
What is the SMILES notation for 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one?
The canonical SMILES for 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one is Cc1ccc(C(C)(C)C)cc1-c1cc(=O)c2ccccc2[nH]1.
What is the InChIKey of 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one?
The InChIKey is AGNDNAHYDGVIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-13-9-10-14(20(2,3)4)11-16(13)18-12-19(22)15-7-5-6-8-17(15)21-18/h5-12H,1-4H3,(H,21,22).
What are the key properties of 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one?
2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one has a molecular weight of 291.39 g/mol, XLogP of 4.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-2-methylphenyl)-1H-quinolin-4-one is sourced from PubChem (CID 169256966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).