ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate

C19H17Cl2N3O4 — CID 169189120

IUPACethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O4/c1-2-27-19(26)9-28-13-7-15(20)14(16(21)8-13)5-12-3-4-18(25)17(6-12)24-11-22-10-23-24/h3-4,6-8,10-11,25H,2,5,9H2,1H3
InChIKeyCORYUDMTBBTRSF-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.81
Rot. Bonds7

About ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate

ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate (PubChem CID 169189120) has the molecular formula C19H17Cl2N3O4 and a molecular weight of 422.27 g/mol. Its IUPAC name is ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
PubChem CID169189120
Molecular FormulaC19H17Cl2N3O4
Molecular Weight422.27 g/mol
Exact Mass421.06
IUPAC Nameethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C19H17Cl2N3O4/c1-2-27-19(26)9-28-13-7-15(20)14(16(21)8-13)5-12-3-4-18(25)17(6-12)24-11-22-10-23-24/h3-4,6-8,10-11,25H,2,5,9H2,1H3
InChIKeyCORYUDMTBBTRSF-UHFFFAOYSA-N
XLogP3.81
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate (CID 169189120) is ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(Cc2ccc(O)c(-n3cncn3)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The InChIKey is CORYUDMTBBTRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O4/c1-2-27-19(26)9-28-13-7-15(20)14(16(21)8-13)5-12-3-4-18(25)17(6-12)24-11-22-10-23-24/h3-4,6-8,10-11,25H,2,5,9H2,1H3.
What are the key properties of ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate has a molecular weight of 422.27 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dichloro-4-[[4-hydroxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 169189120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).