N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide

C24H26F2N2O3 — CID 87461618

IUPACN-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1O
InChIInChI=1S/C24H26F2N2O3/c1-23(2,3)14-8-15(24(4,5)6)20(29)10-19(14)28-22(31)13-11-27-18-9-17(26)16(25)7-12(18)21(13)30/h7-11,29H,1-6H3,(H,27,30)(H,28,31)
InChIKeyKBJPWUHDMFCRGH-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.36
Rot. Bonds2

About N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide

N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide (PubChem CID 87461618) has the molecular formula C24H26F2N2O3 and a molecular weight of 428.48 g/mol. Its IUPAC name is N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide.

Molecular Properties

Compound NameN-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide
PubChem CID87461618
Molecular FormulaC24H26F2N2O3
Molecular Weight428.48 g/mol
Exact Mass428.19
IUPAC NameN-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide
SMILESCC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1O
InChIInChI=1S/C24H26F2N2O3/c1-23(2,3)14-8-15(24(4,5)6)20(29)10-19(14)28-22(31)13-11-27-18-9-17(26)16(25)7-12(18)21(13)30/h7-11,29H,1-6H3,(H,27,30)(H,28,31)
InChIKeyKBJPWUHDMFCRGH-UHFFFAOYSA-N
XLogP5.36
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide with MolForge

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Related Compounds

N-(2,4-ditert-butyl-5-hydroxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxamide
CID 59410073
N-(2,4-ditert-butyl-5-hydroxyphenyl)-8-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 87461460
N-(2,4-ditert-butyl-5-hydroxyphenyl)-4-oxo-8-(trifluoromethyl)-1H-quinoline-3-carboxamide
CID 53246411
N-[2-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
N-(4-tert-butyl-5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 53247257
N-(4-tert-butyl-2-ethyl-5-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 87461578
N-[4-tert-butyl-2-[tert-butyl(dimethyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138650069
N-[2,4-bis(1,1-diiodo-2-methylpropan-2-yl)-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 130421660
N-[2-tert-butyl-4-[diethyl(methyl)-λ4-sulfanyl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 138649676
N-(2,4-ditert-butyl-5-hydroxyphenyl)-2-methyl-4-oxo-1H-quinoline-3-carboxamide
CID 146019146
6,7-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 7017062
N-(2,4-difluorophenyl)-6-fluoro-4-oxo-1H-quinoline-3-carboxamide
CID 39849781

Frequently Asked Questions

What is the IUPAC name of N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide?
The IUPAC name of N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide (CID 87461618) is N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide.
What is the SMILES notation for N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide?
The canonical SMILES for N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide is CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3cc(F)c(F)cc3c2=O)cc1O.
What is the InChIKey of N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide?
The InChIKey is KBJPWUHDMFCRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N2O3/c1-23(2,3)14-8-15(24(4,5)6)20(29)10-19(14)28-22(31)13-11-27-18-9-17(26)16(25)7-12(18)21(13)30/h7-11,29H,1-6H3,(H,27,30)(H,28,31).
What are the key properties of N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide?
N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide has a molecular weight of 428.48 g/mol, XLogP of 5.36, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-ditert-butyl-5-hydroxyphenyl)-6,7-difluoro-4-oxo-1H-quinoline-3-carboxamide is sourced from PubChem (CID 87461618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).