2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid

C22H21ClF2N2O5 — CID 67594127

IUPAC2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid
SMILESCc1cc(OC(C)(COc2ccccc2)C(=O)O)ccc1-c1nn(C)c(OC(F)F)c1Cl
InChIInChI=1S/C22H21ClF2N2O5/c1-13-11-15(32-22(2,20(28)29)12-30-14-7-5-4-6-8-14)9-10-16(13)18-17(23)19(27(3)26-18)31-21(24)25/h4-11,21H,12H2,1-3H3,(H,28,29)
InChIKeyZNLBPJHCKFLDOK-UHFFFAOYSA-N
MW466.87 g/mol
LogP4.95
Rot. Bonds9

About 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid

2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid (PubChem CID 67594127) has the molecular formula C22H21ClF2N2O5 and a molecular weight of 466.87 g/mol. Its IUPAC name is 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid
PubChem CID67594127
Molecular FormulaC22H21ClF2N2O5
Molecular Weight466.87 g/mol
Exact Mass466.11
IUPAC Name2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid
SMILESCc1cc(OC(C)(COc2ccccc2)C(=O)O)ccc1-c1nn(C)c(OC(F)F)c1Cl
InChIInChI=1S/C22H21ClF2N2O5/c1-13-11-15(32-22(2,20(28)29)12-30-14-7-5-4-6-8-14)9-10-16(13)18-17(23)19(27(3)26-18)31-21(24)25/h4-11,21H,12H2,1-3H3,(H,28,29)
InChIKeyZNLBPJHCKFLDOK-UHFFFAOYSA-N
XLogP4.95
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.87
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid?
The IUPAC name of 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid (CID 67594127) is 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid.
What is the SMILES notation for 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid?
The canonical SMILES for 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid is Cc1cc(OC(C)(COc2ccccc2)C(=O)O)ccc1-c1nn(C)c(OC(F)F)c1Cl.
What is the InChIKey of 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid?
The InChIKey is ZNLBPJHCKFLDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N2O5/c1-13-11-15(32-22(2,20(28)29)12-30-14-7-5-4-6-8-14)9-10-16(13)18-17(23)19(27(3)26-18)31-21(24)25/h4-11,21H,12H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid?
2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid has a molecular weight of 466.87 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-3-methylphenoxy]-2-methyl-3-phenoxypropanoic acid is sourced from PubChem (CID 67594127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).