3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid

C15H13ClFNO3 — CID 82420476

IUPAC3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid
SMILESCc1cc(=O)c(CCC(=O)O)cn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)11-3-4-13(17)12(16)7-11/h3-4,6-8H,2,5H2,1H3,(H,20,21)
InChIKeyBOTVSFXQIIWDCC-UHFFFAOYSA-N
MW309.72 g/mol
LogP2.96
Rot. Bonds4

About 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid

3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid (PubChem CID 82420476) has the molecular formula C15H13ClFNO3 and a molecular weight of 309.72 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid
PubChem CID82420476
Molecular FormulaC15H13ClFNO3
Molecular Weight309.72 g/mol
Exact Mass309.06
IUPAC Name3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid
SMILESCc1cc(=O)c(CCC(=O)O)cn1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H13ClFNO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)11-3-4-13(17)12(16)7-11/h3-4,6-8H,2,5H2,1H3,(H,20,21)
InChIKeyBOTVSFXQIIWDCC-UHFFFAOYSA-N
XLogP2.96
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-fluorophenyl)-5-(hydroxymethyl)-2-methylpyridin-4-one
CID 82420457
1-(3,4-difluorophenyl)-5-(hydroxymethyl)-2-methylpyridin-4-one
CID 82420920
1-(3-chloro-4-fluorophenyl)-5-(2-hydroxypropan-2-yl)-2-methylpyridin-4-one
CID 82420472
1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxopyridine-3-carbonitrile
CID 82420458
5-(2-aminopropan-2-yl)-1-(3-chloro-4-fluorophenyl)-2-methylpyridin-4-one
CID 82420473
2-(6-methyl-4-oxo-1-phenyl-3-pyridinyl)acetic acid
CID 82419755
5-(chloromethyl)-1-(4-fluorophenyl)-2-methylpyridin-4-one
CID 82421856
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
3-(2,5-dichloro-4-fluorophenyl)propanoic acid
CID 84699843
1-(3-chloro-4-fluorophenyl)-3-(chloromethyl)-6-methylpyridazin-4-one
CID 82420490
2-[1-(5-chloro-2-methoxyphenyl)-6-methyl-4-oxo-3-pyridinyl]acetic acid
CID 82420521
1-(4-chlorophenyl)-2-methyl-5-(propylaminomethyl)pyridin-4-one
CID 82422131

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid (CID 82420476) is 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid is Cc1cc(=O)c(CCC(=O)O)cn1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid?
The InChIKey is BOTVSFXQIIWDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO3/c1-9-6-14(19)10(2-5-15(20)21)8-18(9)11-3-4-13(17)12(16)7-11/h3-4,6-8H,2,5H2,1H3,(H,20,21).
What are the key properties of 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid?
3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid has a molecular weight of 309.72 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-fluorophenyl)-6-methyl-4-oxo-3-pyridinyl]propanoic acid is sourced from PubChem (CID 82420476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).