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

C16H18Cl2N2O5 — CID 68708997

IUPAC(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCOCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O5/c1-8-10(7-23-4)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(21)22/h5-6,9H,7H2,1-4H3,(H,21,22)/t9-/m0/s1
InChIKeyUVLJSGOOPSQWIX-VIFPVBQESA-N
MW389.24 g/mol
LogP3.83
Rot. Bonds7

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

(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (PubChem CID 68708997) has the molecular formula C16H18Cl2N2O5 and a molecular weight of 389.24 g/mol. Its IUPAC name is (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
PubChem CID68708997
Molecular FormulaC16H18Cl2N2O5
Molecular Weight389.24 g/mol
Exact Mass388.06
IUPAC Name(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid
SMILESCOCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl
InChIInChI=1S/C16H18Cl2N2O5/c1-8-10(7-23-4)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(21)22/h5-6,9H,7H2,1-4H3,(H,21,22)/t9-/m0/s1
InChIKeyUVLJSGOOPSQWIX-VIFPVBQESA-N
XLogP3.83
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The IUPAC name of (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid (CID 68708997) is (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid.
What is the SMILES notation for (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The canonical SMILES for (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is COCc1c(C)nn(C)c1Oc1cc(O[C@@H](C)C(=O)O)c(Cl)cc1Cl.
What is the InChIKey of (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
The InChIKey is UVLJSGOOPSQWIX-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18Cl2N2O5/c1-8-10(7-23-4)15(20(3)19-8)25-14-6-13(11(17)5-12(14)18)24-9(2)16(21)22/h5-6,9H,7H2,1-4H3,(H,21,22)/t9-/m0/s1.
What are the key properties of (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid?
(2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid has a molecular weight of 389.24 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2,4-dichloro-5-[4-(methoxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenoxy]propanoic acid is sourced from PubChem (CID 68708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).