ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate

C13H14Cl2N4O3 — CID 57437287

IUPACethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCn2nnnc2C)c1Cl
InChIInChI=1S/C13H14Cl2N4O3/c1-3-21-13(20)9-4-5-10(14)12(11(9)15)22-7-6-19-8(2)16-17-18-19/h4-5H,3,6-7H2,1-2H3
InChIKeyHIRXZCBAQJDEBZ-UHFFFAOYSA-N
MW345.19 g/mol
LogP2.54
Rot. Bonds6

About ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate

ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate (PubChem CID 57437287) has the molecular formula C13H14Cl2N4O3 and a molecular weight of 345.19 g/mol. Its IUPAC name is ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
PubChem CID57437287
Molecular FormulaC13H14Cl2N4O3
Molecular Weight345.19 g/mol
Exact Mass344.04
IUPAC Nameethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCn2nnnc2C)c1Cl
InChIInChI=1S/C13H14Cl2N4O3/c1-3-21-13(20)9-4-5-10(14)12(11(9)15)22-7-6-19-8(2)16-17-18-19/h4-5H,3,6-7H2,1-2H3
InChIKeyHIRXZCBAQJDEBZ-UHFFFAOYSA-N
XLogP2.54
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The IUPAC name of ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate (CID 57437287) is ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate is CCOC(=O)c1ccc(Cl)c(OCCn2nnnc2C)c1Cl.
What is the InChIKey of ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
The InChIKey is HIRXZCBAQJDEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2N4O3/c1-3-21-13(20)9-4-5-10(14)12(11(9)15)22-7-6-19-8(2)16-17-18-19/h4-5H,3,6-7H2,1-2H3.
What are the key properties of ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate?
ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate has a molecular weight of 345.19 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dichloro-3-[2-(5-methyltetrazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 57437287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).