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

C14H11Cl3F2N2O4 — CID 15672045

IUPACmethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O4/c1-21-13(25-14(18)19)11(17)12(20-21)6-3-9(8(16)4-7(6)15)24-5-10(22)23-2/h3-4,14H,5H2,1-2H3
InChIKeyHMJVDDANGCUPOT-UHFFFAOYSA-N
MW415.61 g/mol
LogP4.20
Rot. Bonds6

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

methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate (PubChem CID 15672045) has the molecular formula C14H11Cl3F2N2O4 and a molecular weight of 415.61 g/mol. Its IUPAC name is methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
PubChem CID15672045
Molecular FormulaC14H11Cl3F2N2O4
Molecular Weight415.61 g/mol
Exact Mass413.98
IUPAC Namemethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
SMILESCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H11Cl3F2N2O4/c1-21-13(25-14(18)19)11(17)12(20-21)6-3-9(8(16)4-7(6)15)24-5-10(22)23-2/h3-4,14H,5H2,1-2H3
InChIKeyHMJVDDANGCUPOT-UHFFFAOYSA-N
XLogP4.20
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.61
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Pyraflufen-ethyl
CID 182951
Pyraflufen
CID 15672202
4-Chloro-3-(4-chloro-2-fluoro-5-hydroxyphenyl)-5-difluoromethoxy-1-methylpyrazole
CID 11324880
4-Chloro-3-(4-chloro-2-fluoro-5-methoxyphenyl)-5-(difluoromethoxy)-1-methyl-1H-pyrazole
CID 22392595
Acetic acid, 2-(5-trifluoromethyl-1-methyl-3-pyrazolyloxy)-, 2,4-dichlorophenyl ester
CID 601776
4-Chloro-3-[4-chloro-2-fluoro-5-(4-methoxybut-2-ynoxy)phenyl]-5-(difluoromethoxy)-1-methylpyrazole
CID 11407189
3-(4-Chloro-2-fluoro-5-propan-2-yloxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 11439056
2-[5-(4-chloro-5-difluoromethoxy-1-methyl-1H-pyrazole-3-yl)-2,4-dichlorophenoxy]propionyl chloride
CID 15030575
4-Chloro-3-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)-1-methyl-5-(trifluoromethyl)pyrazole
CID 15390078
4-Chloro-3-(2,4-dichloro-5-prop-2-enoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672040
4-Chloro-3-(2,4-dichloro-5-prop-2-ynoxyphenyl)-5-(difluoromethoxy)-1-methylpyrazole
CID 15672041
Propyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate
CID 15672046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The IUPAC name of methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate (CID 15672045) is methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate is COC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl.
What is the InChIKey of methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
The InChIKey is HMJVDDANGCUPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl3F2N2O4/c1-21-13(25-14(18)19)11(17)12(20-21)6-3-9(8(16)4-7(6)15)24-5-10(22)23-2/h3-4,14H,5H2,1-2H3.
What are the key properties of methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate?
methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate has a molecular weight of 415.61 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]acetate is sourced from PubChem (CID 15672045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).