4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid

C24H24F2N2O4 — CID 22416923

IUPAC4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3cc(F)c(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H24F2N2O4/c1-3-24(4-2,23(30)31)13-22(29)28-16-6-5-7-18(11-16)32-14-17-9-8-15-10-19(25)20(26)12-21(15)27-17/h5-12H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDGUXLXDTCHULNE-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.31
Rot. Bonds9

About 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid

4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid (PubChem CID 22416923) has the molecular formula C24H24F2N2O4 and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid
PubChem CID22416923
Molecular FormulaC24H24F2N2O4
Molecular Weight442.46 g/mol
Exact Mass442.17
IUPAC Name4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3cc(F)c(F)cc3n2)c1)C(=O)O
InChIInChI=1S/C24H24F2N2O4/c1-3-24(4-2,23(30)31)13-22(29)28-16-6-5-7-18(11-16)32-14-17-9-8-15-10-19(25)20(26)12-21(15)27-17/h5-12H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyDGUXLXDTCHULNE-UHFFFAOYSA-N
XLogP5.31
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid?
The IUPAC name of 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid (CID 22416923) is 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid is CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3cc(F)c(F)cc3n2)c1)C(=O)O.
What is the InChIKey of 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid?
The InChIKey is DGUXLXDTCHULNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N2O4/c1-3-24(4-2,23(30)31)13-22(29)28-16-6-5-7-18(11-16)32-14-17-9-8-15-10-19(25)20(26)12-21(15)27-17/h5-12H,3-4,13-14H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid?
4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid has a molecular weight of 442.46 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(6,7-difluoroquinolin-2-yl)methoxy]anilino]-2,2-diethyl-4-oxobutanoic acid is sourced from PubChem (CID 22416923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).