3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid

C21H18F2N2O3 — CID 22562223

IUPAC3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)c(=O)n(Cc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C21H18F2N2O3/c1-13-2-5-15(10-18(13)23)19-11-16(6-9-20(26)27)21(28)25(24-19)12-14-3-7-17(22)8-4-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,26,27)
InChIKeyMIJXIWDSXYTHHN-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.56
Rot. Bonds6

About 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid

3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid (PubChem CID 22562223) has the molecular formula C21H18F2N2O3 and a molecular weight of 384.38 g/mol. Its IUPAC name is 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
PubChem CID22562223
Molecular FormulaC21H18F2N2O3
Molecular Weight384.38 g/mol
Exact Mass384.13
IUPAC Name3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid
SMILESCc1ccc(-c2cc(CCC(=O)O)c(=O)n(Cc3ccc(F)cc3)n2)cc1F
InChIInChI=1S/C21H18F2N2O3/c1-13-2-5-15(10-18(13)23)19-11-16(6-9-20(26)27)21(28)25(24-19)12-14-3-7-17(22)8-4-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,26,27)
InChIKeyMIJXIWDSXYTHHN-UHFFFAOYSA-N
XLogP3.56
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid?
The IUPAC name of 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid (CID 22562223) is 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid.
What is the SMILES notation for 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid?
The canonical SMILES for 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid is Cc1ccc(-c2cc(CCC(=O)O)c(=O)n(Cc3ccc(F)cc3)n2)cc1F.
What is the InChIKey of 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid?
The InChIKey is MIJXIWDSXYTHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2O3/c1-13-2-5-15(10-18(13)23)19-11-16(6-9-20(26)27)21(28)25(24-19)12-14-3-7-17(22)8-4-14/h2-5,7-8,10-11H,6,9,12H2,1H3,(H,26,27).
What are the key properties of 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid?
3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid has a molecular weight of 384.38 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-fluoro-4-methylphenyl)-2-[(4-fluorophenyl)methyl]-3-oxopyridazin-4-yl]propanoic acid is sourced from PubChem (CID 22562223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).