N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

C25H30N2O3 — CID 59544162

IUPACN-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIInChI=1S/C25H30N2O3/c1-7-25(5,6)18-12-17(24(2,3)4)20(13-21(18)28)27-23(30)16-14-26-19-11-9-8-10-15(19)22(16)29/h8-14,28H,7H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyLRTLXXAVZOLTOE-UHFFFAOYSA-N
MW406.53 g/mol
LogP5.47
Rot. Bonds4

About N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide

N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 59544162) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
PubChem CID59544162
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC NameN-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
SMILESCCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O
InChIInChI=1S/C25H30N2O3/c1-7-25(5,6)18-12-17(24(2,3)4)20(13-21(18)28)27-23(30)16-14-26-19-11-9-8-10-15(19)22(16)29/h8-14,28H,7H2,1-6H3,(H,26,29)(H,27,30)
InChIKeyLRTLXXAVZOLTOE-UHFFFAOYSA-N
XLogP5.47
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.53
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138649676
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
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)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460
N-(2,4-ditert-butyl-5-hydroxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 59410073
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
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-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 53246411
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

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide (CID 59544162) is N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is CCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O.
What is the InChIKey of N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is LRTLXXAVZOLTOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-7-25(5,6)18-12-17(24(2,3)4)20(13-21(18)28)27-23(30)16-14-26-19-11-9-8-10-15(19)22(16)29/h8-14,28H,7H2,1-6H3,(H,26,29)(H,27,30).
What are the key properties of N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide?
N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 406.53 g/mol, XLogP of 5.47, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 59544162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).