3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid

C16H17F2NO3 — CID 82252626

IUPAC3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2c(F)ccc(F)c2n1C(C)C
InChIInChI=1S/C16H17F2NO3/c1-8(2)19-9(3)10(4-7-13(20)21)16(22)14-11(17)5-6-12(18)15(14)19/h5-6,8H,4,7H2,1-3H3,(H,20,21)
InChIKeyVBPJGJSKLMDHLT-UHFFFAOYSA-N
MW309.31 g/mol
LogP3.19
Rot. Bonds4

About 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid

3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid (PubChem CID 82252626) has the molecular formula C16H17F2NO3 and a molecular weight of 309.31 g/mol. Its IUPAC name is 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
PubChem CID82252626
Molecular FormulaC16H17F2NO3
Molecular Weight309.31 g/mol
Exact Mass309.12
IUPAC Name3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
SMILESCc1c(CCC(=O)O)c(=O)c2c(F)ccc(F)c2n1C(C)C
InChIInChI=1S/C16H17F2NO3/c1-8(2)19-9(3)10(4-7-13(20)21)16(22)14-11(17)5-6-12(18)15(14)19/h5-6,8H,4,7H2,1-3H3,(H,20,21)
InChIKeyVBPJGJSKLMDHLT-UHFFFAOYSA-N
XLogP3.19
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)acetic acid
CID 82251467
3-(1-ethyl-5,8-difluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82251464
3-(5-chloro-8-methoxy-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid
CID 82240505
3-[6-(carboxymethyl)-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl]propanoic acid
CID 82240388
3-(1-ethyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248609
3-(1-cyclopropyl-8-fluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82250422
3-(7-chloro-1,2-dimethyl-4-oxoquinolin-3-yl)propanoic acid
CID 82248917
3-(6-methyl-2-oxo-1-propan-2-yl-3-pyridinyl)propanoic acid
CID 82525236
3-[4,6-dimethyl-1-(4-methylpentan-2-yl)-2-oxopyrimidin-5-yl]propanoic acid
CID 43372414
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-(6-chloro-2,3-difluorophenyl)propanoic acid
CID 127018913
3-(1-cyclopropyl-6,7,8-trifluoro-2-methyl-4-oxoquinolin-3-yl)propanoic acid
CID 82240235

Frequently Asked Questions

What is the IUPAC name of 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The IUPAC name of 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid (CID 82252626) is 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid.
What is the SMILES notation for 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The canonical SMILES for 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid is Cc1c(CCC(=O)O)c(=O)c2c(F)ccc(F)c2n1C(C)C.
What is the InChIKey of 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
The InChIKey is VBPJGJSKLMDHLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2NO3/c1-8(2)19-9(3)10(4-7-13(20)21)16(22)14-11(17)5-6-12(18)15(14)19/h5-6,8H,4,7H2,1-3H3,(H,20,21).
What are the key properties of 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid?
3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid has a molecular weight of 309.31 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,8-difluoro-2-methyl-4-oxo-1-propan-2-ylquinolin-3-yl)propanoic acid is sourced from PubChem (CID 82252626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).