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

C16H15Cl3F2N2O4 — CID 15672058

IUPACethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F2N2O4/c1-4-25-15(24)7(2)26-11-5-8(9(17)6-10(11)18)13-12(19)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3
InChIKeyDHWGEXGGWFBNFN-UHFFFAOYSA-N
MW443.66 g/mol
LogP4.98
Rot. Bonds7

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

ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate (PubChem CID 15672058) has the molecular formula C16H15Cl3F2N2O4 and a molecular weight of 443.66 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate
PubChem CID15672058
Molecular FormulaC16H15Cl3F2N2O4
Molecular Weight443.66 g/mol
Exact Mass442.01
IUPAC Nameethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(Cl)cc1Cl
InChIInChI=1S/C16H15Cl3F2N2O4/c1-4-25-15(24)7(2)26-11-5-8(9(17)6-10(11)18)13-12(19)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3
InChIKeyDHWGEXGGWFBNFN-UHFFFAOYSA-N
XLogP4.98
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.66
LogP ≤ 54.98
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]propanoate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate (CID 15672058) is ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate is CCOC(=O)C(C)Oc1cc(-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]propanoate?
The InChIKey is DHWGEXGGWFBNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl3F2N2O4/c1-4-25-15(24)7(2)26-11-5-8(9(17)6-10(11)18)13-12(19)14(23(3)22-13)27-16(20)21/h5-7,16H,4H2,1-3H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate?
ethyl 2-[2,4-dichloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]phenoxy]propanoate has a molecular weight of 443.66 g/mol, XLogP of 4.98, 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]propanoate is sourced from PubChem (CID 15672058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).