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

C18H16Cl2N4O4 — CID 1479536

IUPACethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4O4/c1-3-27-17(25)10-28-16-9-15(13(19)8-14(16)20)24-18(21-22-23-24)11-4-6-12(26-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyFFAJWUBOAIMGFT-UHFFFAOYSA-N
MW423.26 g/mol
LogP3.59
Rot. Bonds7

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

ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate (PubChem CID 1479536) has the molecular formula C18H16Cl2N4O4 and a molecular weight of 423.26 g/mol. Its IUPAC name is ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
PubChem CID1479536
Molecular FormulaC18H16Cl2N4O4
Molecular Weight423.26 g/mol
Exact Mass422.05
IUPAC Nameethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(-n2nnnc2-c2ccc(OC)cc2)c(Cl)cc1Cl
InChIInChI=1S/C18H16Cl2N4O4/c1-3-27-17(25)10-28-16-9-15(13(19)8-14(16)20)24-18(21-22-23-24)11-4-6-12(26-2)7-5-11/h4-9H,3,10H2,1-2H3
InChIKeyFFAJWUBOAIMGFT-UHFFFAOYSA-N
XLogP3.59
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.26
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate (CID 1479536) is ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate is CCOC(=O)COc1cc(-n2nnnc2-c2ccc(OC)cc2)c(Cl)cc1Cl.
What is the InChIKey of ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate?
The InChIKey is FFAJWUBOAIMGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O4/c1-3-27-17(25)10-28-16-9-15(13(19)8-14(16)20)24-18(21-22-23-24)11-4-6-12(26-2)7-5-11/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate?
ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate has a molecular weight of 423.26 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dichloro-5-[5-(4-methoxyphenyl)tetrazol-1-yl]phenoxy]acetate is sourced from PubChem (CID 1479536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).