2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

C15H14Cl2F2N2O4 — CID 68711795

IUPAC2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1C(F)F
InChIInChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)14(21(3)20-6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23)
InChIKeyCXRNRGJSIAAGDV-UHFFFAOYSA-N
MW395.19 g/mol
LogP4.62
Rot. Bonds6

About 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid

2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68711795) has the molecular formula C15H14Cl2F2N2O4 and a molecular weight of 395.19 g/mol. Its IUPAC name is 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68711795
Molecular FormulaC15H14Cl2F2N2O4
Molecular Weight395.19 g/mol
Exact Mass394.03
IUPAC Name2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1C(F)F
InChIInChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)14(21(3)20-6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23)
InChIKeyCXRNRGJSIAAGDV-UHFFFAOYSA-N
XLogP4.62
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.19
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68711795) is 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is Cc1nn(C)c(Oc2cc(OC(C)C(=O)O)c(Cl)cc2Cl)c1C(F)F.
What is the InChIKey of 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is CXRNRGJSIAAGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2F2N2O4/c1-6-12(13(18)19)14(21(3)20-6)25-11-5-10(8(16)4-9(11)17)24-7(2)15(22)23/h4-5,7,13H,1-3H3,(H,22,23).
What are the key properties of 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 395.19 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dichloro-5-[4-(difluoromethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68711795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).