[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

C22H27BrF3NO3 — CID 66631863

IUPAC[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(C(F)(F)F)ccc2c(Br)c1C(COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C22H27BrF3NO3/c1-12-10-14-13(8-9-16(27-14)22(24,25)26)18(23)17(12)15(30-21(5,6)7)11-29-19(28)20(2,3)4/h8-10,15H,11H2,1-7H3
InChIKeyCPDNNMMSMAZCTH-UHFFFAOYSA-N
MW490.36 g/mol
LogP6.77
Rot. Bonds4

About [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate

[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (PubChem CID 66631863) has the molecular formula C22H27BrF3NO3 and a molecular weight of 490.36 g/mol. Its IUPAC name is [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
PubChem CID66631863
Molecular FormulaC22H27BrF3NO3
Molecular Weight490.36 g/mol
Exact Mass489.11
IUPAC Name[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate
SMILESCc1cc2nc(C(F)(F)F)ccc2c(Br)c1C(COC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C22H27BrF3NO3/c1-12-10-14-13(8-9-16(27-14)22(24,25)26)18(23)17(12)15(30-21(5,6)7)11-29-19(28)20(2,3)4/h8-10,15H,11H2,1-7H3
InChIKeyCPDNNMMSMAZCTH-UHFFFAOYSA-N
XLogP6.77
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.36
LogP ≤ 56.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate (CID 66631863) is [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is Cc1cc2nc(C(F)(F)F)ccc2c(Br)c1C(COC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
The InChIKey is CPDNNMMSMAZCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrF3NO3/c1-12-10-14-13(8-9-16(27-14)22(24,25)26)18(23)17(12)15(30-21(5,6)7)11-29-19(28)20(2,3)4/h8-10,15H,11H2,1-7H3.
What are the key properties of [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate?
[2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate has a molecular weight of 490.36 g/mol, XLogP of 6.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-bromo-7-methyl-2-(trifluoromethyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 66631863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).