2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid

C17H20FNO2 — CID 174997973

IUPAC2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid
SMILESCc1cnc2c(F)cc(C(C)(C)C)cc2c1C(C)C(=O)O
InChIInChI=1S/C17H20FNO2/c1-9-8-19-15-12(14(9)10(2)16(20)21)6-11(7-13(15)18)17(3,4)5/h6-8,10H,1-5H3,(H,20,21)
InChIKeyMPSUGQJRSYTJJM-UHFFFAOYSA-N
MW289.35 g/mol
LogP4.17
Rot. Bonds2

About 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid

2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid (PubChem CID 174997973) has the molecular formula C17H20FNO2 and a molecular weight of 289.35 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid.

Molecular Properties

Compound Name2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid
PubChem CID174997973
Molecular FormulaC17H20FNO2
Molecular Weight289.35 g/mol
Exact Mass289.15
IUPAC Name2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid
SMILESCc1cnc2c(F)cc(C(C)(C)C)cc2c1C(C)C(=O)O
InChIInChI=1S/C17H20FNO2/c1-9-8-19-15-12(14(9)10(2)16(20)21)6-11(7-13(15)18)17(3,4)5/h6-8,10H,1-5H3,(H,20,21)
InChIKeyMPSUGQJRSYTJJM-UHFFFAOYSA-N
XLogP4.17
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid?
The IUPAC name of 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid (CID 174997973) is 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid.
What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid?
The canonical SMILES for 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid is Cc1cnc2c(F)cc(C(C)(C)C)cc2c1C(C)C(=O)O.
What is the InChIKey of 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid?
The InChIKey is MPSUGQJRSYTJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FNO2/c1-9-8-19-15-12(14(9)10(2)16(20)21)6-11(7-13(15)18)17(3,4)5/h6-8,10H,1-5H3,(H,20,21).
What are the key properties of 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid?
2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid has a molecular weight of 289.35 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-8-fluoro-3-methylquinolin-4-yl)propanoic acid is sourced from PubChem (CID 174997973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).