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

C20H19Cl2N3O4 — CID 169189107

IUPACethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(Cc2ccc(OC)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O4/c1-3-28-20(26)10-29-14-8-16(21)15(17(22)9-14)6-13-4-5-19(27-2)18(7-13)25-12-23-11-24-25/h4-5,7-9,11-12H,3,6,10H2,1-2H3
InChIKeyVHBVCWVRUXXORI-UHFFFAOYSA-N
MW436.30 g/mol
LogP4.12
Rot. Bonds8

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

ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate (PubChem CID 169189107) has the molecular formula C20H19Cl2N3O4 and a molecular weight of 436.30 g/mol. Its IUPAC name is ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
PubChem CID169189107
Molecular FormulaC20H19Cl2N3O4
Molecular Weight436.30 g/mol
Exact Mass435.08
IUPAC Nameethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(Cl)c(Cc2ccc(OC)c(-n3cncn3)c2)c(Cl)c1
InChIInChI=1S/C20H19Cl2N3O4/c1-3-28-20(26)10-29-14-8-16(21)15(17(22)9-14)6-13-4-5-19(27-2)18(7-13)25-12-23-11-24-25/h4-5,7-9,11-12H,3,6,10H2,1-2H3
InChIKeyVHBVCWVRUXXORI-UHFFFAOYSA-N
XLogP4.12
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate with MolForge

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Related Compounds

CID 169189120
CID 169189120
CID 169189143
CID 169189143
CID 176191223
CID 176191223
CID 176191248
CID 176191248
CID 9272388
CID 9272388
CID 9471182
CID 9471182
CID 9471183
CID 9471183
CID 39890387
CID 39890387
CID 39890394
CID 39890394
CID 39890396
CID 39890396
CID 45845760
CID 45845760
CID 102538472
CID 102538472

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate (CID 169189107) is ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate is CCOC(=O)COc1cc(Cl)c(Cc2ccc(OC)c(-n3cncn3)c2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
The InChIKey is VHBVCWVRUXXORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O4/c1-3-28-20(26)10-29-14-8-16(21)15(17(22)9-14)6-13-4-5-19(27-2)18(7-13)25-12-23-11-24-25/h4-5,7-9,11-12H,3,6,10H2,1-2H3.
What are the key properties of ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate?
ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate has a molecular weight of 436.30 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3,5-dichloro-4-[[4-methoxy-3-(1,2,4-triazol-1-yl)phenyl]methyl]phenoxy]acetate is sourced from PubChem (CID 169189107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).