ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate

C18H13Cl2F3N4O3 — CID 1479535

IUPACethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4O3/c1-2-29-16(28)9-30-15-8-14(12(19)7-13(15)20)27-17(24-25-26-27)10-4-3-5-11(6-10)18(21,22)23/h3-8H,2,9H2,1H3
InChIKeyVHZOLNFOTICGNR-UHFFFAOYSA-N
MW461.23 g/mol
LogP4.60
Rot. Bonds6

About ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate

ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate (PubChem CID 1479535) has the molecular formula C18H13Cl2F3N4O3 and a molecular weight of 461.23 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate
PubChem CID1479535
Molecular FormulaC18H13Cl2F3N4O3
Molecular Weight461.23 g/mol
Exact Mass460.03
IUPAC Nameethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2cccc(C(F)(F)F)c2)c(Cl)cc1Cl
InChIInChI=1S/C18H13Cl2F3N4O3/c1-2-29-16(28)9-30-15-8-14(12(19)7-13(15)20)27-17(24-25-26-27)10-4-3-5-11(6-10)18(21,22)23/h3-8H,2,9H2,1H3
InChIKeyVHZOLNFOTICGNR-UHFFFAOYSA-N
XLogP4.60
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.23
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate (CID 1479535) is ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate is CCOC(=O)COc1cc(-n2nnnc2-c2cccc(C(F)(F)F)c2)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate?
The InChIKey is VHZOLNFOTICGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O3/c1-2-29-16(28)9-30-15-8-14(12(19)7-13(15)20)27-17(24-25-26-27)10-4-3-5-11(6-10)18(21,22)23/h3-8H,2,9H2,1H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate?
ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate has a molecular weight of 461.23 g/mol, XLogP of 4.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[5-[3-(trifluoromethyl)phenyl]tetrazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 1479535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).