benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate

C23H24FNO3 — CID 134691545

IUPACbenzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)OCc2ccccc2)c1C
InChIInChI=1S/C23H24FNO3/c1-14-15(2)25-20-18(11-17(12-19(20)24)23(3,4)5)21(14)28-22(26)27-13-16-9-7-6-8-10-16/h6-12H,13H2,1-5H3
InChIKeyQFPOKIYOZDDHRH-UHFFFAOYSA-N
MW381.45 g/mol
LogP6.00
Rot. Bonds3

About benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate

benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate (PubChem CID 134691545) has the molecular formula C23H24FNO3 and a molecular weight of 381.45 g/mol. Its IUPAC name is benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate.

Molecular Properties

Compound Namebenzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate
PubChem CID134691545
Molecular FormulaC23H24FNO3
Molecular Weight381.45 g/mol
Exact Mass381.17
IUPAC Namebenzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate
SMILESCc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)OCc2ccccc2)c1C
InChIInChI=1S/C23H24FNO3/c1-14-15(2)25-20-18(11-17(12-19(20)24)23(3,4)5)21(14)28-22(26)27-13-16-9-7-6-8-10-16/h6-12H,13H2,1-5H3
InChIKeyQFPOKIYOZDDHRH-UHFFFAOYSA-N
XLogP6.00
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[8-fluoro-2,3-dimethyl-6-(2-methylbutan-2-yl)quinolin-4-yl] acetate
CID 141081221
(3,5-ditert-butylphenyl)methyl phenyl carbonate
CID 13267560
benzyl (2,6-dimethyl-4-propan-2-ylphenyl) carbonate
CID 134295416
(6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) 2-(trichloromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 166927265
benzyl (2,4,6-trichlorophenyl) carbonate
CID 165347479
benzyl (4-methylphenyl) carbonate
CID 118690287
benzyl 3-tert-butylbenzoate
CID 59132221
benzyl (2-hydroxy-2-phenylpropyl) carbonate
CID 139815152
benzyl 3-tert-butyl-5-hydroxybenzoate
CID 178098727
7-fluoro-2,3-dimethyl-N-phenylmethoxyquinoxaline-5-carboxamide
CID 51086110
benzyl 3-(3-tert-butylphenyl)propanoate
CID 57323126
benzyl phenylmethoxycarbonyl carbonate
CID 3649378

Frequently Asked Questions

What is the IUPAC name of benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate?
The IUPAC name of benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate (CID 134691545) is benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate.
What is the SMILES notation for benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate?
The canonical SMILES for benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate is Cc1nc2c(F)cc(C(C)(C)C)cc2c(OC(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate?
The InChIKey is QFPOKIYOZDDHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FNO3/c1-14-15(2)25-20-18(11-17(12-19(20)24)23(3,4)5)21(14)28-22(26)27-13-16-9-7-6-8-10-16/h6-12H,13H2,1-5H3.
What are the key properties of benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate?
benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate has a molecular weight of 381.45 g/mol, XLogP of 6.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6-tert-butyl-8-fluoro-2,3-dimethylquinolin-4-yl) carbonate is sourced from PubChem (CID 134691545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).