2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C17H18BrF2NO3 — CID 66631106

IUPAC2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(F)F)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H18BrF2NO3/c1-8-7-11-9(5-6-10(21-11)15(19)20)13(18)12(8)14(16(22)23)24-17(2,3)4/h5-7,14-15H,1-4H3,(H,22,23)
InChIKeyPYKXXGJEDGKDLG-UHFFFAOYSA-N
MW402.24 g/mol
LogP5.18
Rot. Bonds4

About 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 66631106) has the molecular formula C17H18BrF2NO3 and a molecular weight of 402.24 g/mol. Its IUPAC name is 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID66631106
Molecular FormulaC17H18BrF2NO3
Molecular Weight402.24 g/mol
Exact Mass401.04
IUPAC Name2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1cc2nc(C(F)F)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C17H18BrF2NO3/c1-8-7-11-9(5-6-10(21-11)15(19)20)13(18)12(8)14(16(22)23)24-17(2,3)4/h5-7,14-15H,1-4H3,(H,22,23)
InChIKeyPYKXXGJEDGKDLG-UHFFFAOYSA-N
XLogP5.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 66631106) is 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1cc2nc(C(F)F)ccc2c(Br)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PYKXXGJEDGKDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2NO3/c1-8-7-11-9(5-6-10(21-11)15(19)20)13(18)12(8)14(16(22)23)24-17(2,3)4/h5-7,14-15H,1-4H3,(H,22,23).
What are the key properties of 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 402.24 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(difluoromethyl)-7-methylquinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 66631106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).