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

C17H18Cl2N2O6 — CID 68714005

IUPAC(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCOC(=O)c1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C
InChIInChI=1S/C17H18Cl2N2O6/c1-5-25-17(24)14-8(2)15(21(4)20-14)27-13-7-12(10(18)6-11(13)19)26-9(3)16(22)23/h6-7,9H,5H2,1-4H3,(H,22,23)/t9-/m0/s1
InChIKeyXIDKNBUVPQKTOU-VIFPVBQESA-N
MW417.25 g/mol
LogP3.86
Rot. Bonds7

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

(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid (PubChem CID 68714005) has the molecular formula C17H18Cl2N2O6 and a molecular weight of 417.25 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
PubChem CID68714005
Molecular FormulaC17H18Cl2N2O6
Molecular Weight417.25 g/mol
Exact Mass416.05
IUPAC Name(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid
SMILESCCOC(=O)c1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C
InChIInChI=1S/C17H18Cl2N2O6/c1-5-25-17(24)14-8(2)15(21(4)20-14)27-13-7-12(10(18)6-11(13)19)26-9(3)16(22)23/h6-7,9H,5H2,1-4H3,(H,22,23)/t9-/m0/s1
InChIKeyXIDKNBUVPQKTOU-VIFPVBQESA-N
XLogP3.86
TPSA99.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid (CID 68714005) is (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid is CCOC(=O)c1nn(C)c(Oc2cc(O[C@@H](C)C(=O)O)c(Cl)cc2Cl)c1C.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid?
The InChIKey is XIDKNBUVPQKTOU-VIFPVBQESA-N. The full InChI is InChI=1S/C17H18Cl2N2O6/c1-5-25-17(24)14-8(2)15(21(4)20-14)27-13-7-12(10(18)6-11(13)19)26-9(3)16(22)23/h6-7,9H,5H2,1-4H3,(H,22,23)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid has a molecular weight of 417.25 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-(3-ethoxycarbonyl-1,4-dimethylpyrazol-5-yl)oxyphenoxy]propanoic acid is sourced from PubChem (CID 68714005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).