ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate

C15H13Cl3F2N2O4 — CID 15672178

IUPACethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3F2N2O4/c1-3-24-11(23)6-25-10-4-7(8(16)5-9(10)17)13-12(18)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
InChIKeyACDYGKQNYNJDHG-UHFFFAOYSA-N
MW429.63 g/mol
LogP4.59
Rot. Bonds7

About ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate

ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate (PubChem CID 15672178) has the molecular formula C15H13Cl3F2N2O4 and a molecular weight of 429.63 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
PubChem CID15672178
Molecular FormulaC15H13Cl3F2N2O4
Molecular Weight429.63 g/mol
Exact Mass427.99
IUPAC Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C15H13Cl3F2N2O4/c1-3-24-11(23)6-25-10-4-7(8(16)5-9(10)17)13-12(18)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
InChIKeyACDYGKQNYNJDHG-UHFFFAOYSA-N
XLogP4.59
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.63
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate (CID 15672178) is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate is CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The InChIKey is ACDYGKQNYNJDHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl3F2N2O4/c1-3-24-11(23)6-25-10-4-7(8(16)5-9(10)17)13-12(18)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate has a molecular weight of 429.63 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 15672178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).