potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate

C24H24FKN2O4 — CID 172809626

IUPACpotassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)[O-].[K+]
InChIInChI=1S/C24H25FN2O4.K/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19;/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyRZKUUXVMIBNADH-UHFFFAOYSA-M
MW462.56 g/mol
LogP0.84
Rot. Bonds9

About potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate

potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate (PubChem CID 172809626) has the molecular formula C24H24FKN2O4 and a molecular weight of 462.56 g/mol. Its IUPAC name is potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate.

Molecular Properties

Compound Namepotassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate
PubChem CID172809626
Molecular FormulaC24H24FKN2O4
Molecular Weight462.56 g/mol
Exact Mass462.14
IUPAC Namepotassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate
SMILESCCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)[O-].[K+]
InChIInChI=1S/C24H25FN2O4.K/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19;/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30);/q;+1/p-1
InChIKeyRZKUUXVMIBNADH-UHFFFAOYSA-M
XLogP0.84
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate?
The IUPAC name of potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate (CID 172809626) is potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate.
What is the SMILES notation for potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate?
The canonical SMILES for potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate is CCC(CC)(CC(=O)Nc1cccc(OCc2ccc3ccc(F)cc3n2)c1)C(=O)[O-].[K+].
What is the InChIKey of potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate?
The InChIKey is RZKUUXVMIBNADH-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25FN2O4.K/c1-3-24(4-2,23(29)30)14-22(28)27-18-6-5-7-20(13-18)31-15-19-11-9-16-8-10-17(25)12-21(16)26-19;/h5-13H,3-4,14-15H2,1-2H3,(H,27,28)(H,29,30);/q;+1/p-1.
What are the key properties of potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate?
potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate has a molecular weight of 462.56 g/mol, XLogP of 0.84, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2,2-diethyl-4-[3-[(7-fluoroquinolin-2-yl)methoxy]anilino]-4-oxobutanoate is sourced from PubChem (CID 172809626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).