[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate

C22H21FN2O5 — CID 66675011

IUPAC[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1c(NC(=O)c2c[nH]c3ccccc3c2=O)cc(F)cc1C(C)(C)C
InChIInChI=1S/C22H21FN2O5/c1-22(2,3)15-9-12(23)10-17(19(15)30-21(28)29-4)25-20(27)14-11-24-16-8-6-5-7-13(16)18(14)26/h5-11H,1-4H3,(H,24,26)(H,25,27)
InChIKeyTXGBGRBVVGUWRC-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.36
Rot. Bonds3

About [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate

[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate (PubChem CID 66675011) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate.

Molecular Properties

Compound Name[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
PubChem CID66675011
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate
SMILESCOC(=O)Oc1c(NC(=O)c2c[nH]c3ccccc3c2=O)cc(F)cc1C(C)(C)C
InChIInChI=1S/C22H21FN2O5/c1-22(2,3)15-9-12(23)10-17(19(15)30-21(28)29-4)25-20(27)14-11-24-16-8-6-5-7-13(16)18(14)26/h5-11H,1-4H3,(H,24,26)(H,25,27)
InChIKeyTXGBGRBVVGUWRC-UHFFFAOYSA-N
XLogP4.36
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-difluorophenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 30131667
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-tert-butyl-5-hydroxy-4-(2-methylbutan-2-yl)phenyl]-4-oxo-1H-quinoline-3-carboxamide
CID 59544162
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
[1-[4-tert-butyl-3-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 175115310
N-(5-hydroxy-2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide
CID 169084828
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 30463952
ethane;N-(2-methylphenyl)-4-oxo-1H-quinoline-3-carboxamide;propane
CID 90785095
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

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate?
The IUPAC name of [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate (CID 66675011) is [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate.
What is the SMILES notation for [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate?
The canonical SMILES for [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate is COC(=O)Oc1c(NC(=O)c2c[nH]c3ccccc3c2=O)cc(F)cc1C(C)(C)C.
What is the InChIKey of [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate?
The InChIKey is TXGBGRBVVGUWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-22(2,3)15-9-12(23)10-17(19(15)30-21(28)29-4)25-20(27)14-11-24-16-8-6-5-7-13(16)18(14)26/h5-11H,1-4H3,(H,24,26)(H,25,27).
What are the key properties of [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate?
[2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate has a molecular weight of 412.42 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-4-fluoro-6-[(4-oxo-1H-quinoline-3-carbonyl)amino]phenyl] methyl carbonate is sourced from PubChem (CID 66675011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).