3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one

C24H30N2O4 — CID 130462267

IUPAC3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one
SMILESCC(C)(C)c1cc(C(C)(C)CO)c(O)cc1NC(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H30N2O4/c1-23(2,3)16-10-17(24(4,5)13-27)20(28)11-19(16)26-22(30)15-12-25-18-9-7-6-8-14(18)21(15)29/h6-12,22,26-28,30H,13H2,1-5H3,(H,25,29)
InChIKeyQZNZFFYULQYGBT-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.90
Rot. Bonds5

About 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one

3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one (PubChem CID 130462267) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one
PubChem CID130462267
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one
SMILESCC(C)(C)c1cc(C(C)(C)CO)c(O)cc1NC(O)c1c[nH]c2ccccc2c1=O
InChIInChI=1S/C24H30N2O4/c1-23(2,3)16-10-17(24(4,5)13-27)20(28)11-19(16)26-22(30)15-12-25-18-9-7-6-8-14(18)21(15)29/h6-12,22,26-28,30H,13H2,1-5H3,(H,25,29)
InChIKeyQZNZFFYULQYGBT-UHFFFAOYSA-N
XLogP3.90
TPSA105.58 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
potassium;[5-amino-4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;N-[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate;methane;methanol;4-oxo-1H-quinoline-3-carboxylic acid;hydroxide
CID 160760062
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138649676
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-(2,4-ditert-butyl-5-hydroxyphenyl)-2-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 146019146
3-[[2,4-ditert-butyl-5-(methoxymethoxy)anilino]methyl]-1H-quinolin-4-one
CID 123201345
5-amino-2-tert-butyl-3-deuterio-4-(1,1,1-trideuterio-2-methylpropan-2-yl)phenol;N-[4-tert-butyl-3-deuterio-2-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide;4-oxo-1H-quinoline-3-carboxylic acid
CID 160539867
N-[2-tert-butyl-5-hydroxy-4-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 167163845
N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide
CID 87461618

Frequently Asked Questions

What is the IUPAC name of 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one?
The IUPAC name of 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one (CID 130462267) is 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one.
What is the SMILES notation for 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one?
The canonical SMILES for 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one is CC(C)(C)c1cc(C(C)(C)CO)c(O)cc1NC(O)c1c[nH]c2ccccc2c1=O.
What is the InChIKey of 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one?
The InChIKey is QZNZFFYULQYGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-23(2,3)16-10-17(24(4,5)13-27)20(28)11-19(16)26-22(30)15-12-25-18-9-7-6-8-14(18)21(15)29/h6-12,22,26-28,30H,13H2,1-5H3,(H,25,29).
What are the key properties of 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one?
3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one has a molecular weight of 410.51 g/mol, XLogP of 3.90, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-tert-butyl-5-hydroxy-4-(1-hydroxy-2-methylpropan-2-yl)anilino]-hydroxymethyl]-1H-quinolin-4-one is sourced from PubChem (CID 130462267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).