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

C12H12Cl2N4O3 — CID 57437285

IUPACethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C12H12Cl2N4O3/c1-2-20-12(19)8-3-4-9(13)11(10(8)14)21-6-5-18-7-15-16-17-18/h3-4,7H,2,5-6H2,1H3
InChIKeyNGPIDGSPCMHGCQ-UHFFFAOYSA-N
MW331.16 g/mol
LogP2.24
Rot. Bonds6

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

ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (PubChem CID 57437285) has the molecular formula C12H12Cl2N4O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.

Molecular Properties

Compound Nameethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
PubChem CID57437285
Molecular FormulaC12H12Cl2N4O3
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Nameethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate
SMILESCCOC(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl
InChIInChI=1S/C12H12Cl2N4O3/c1-2-20-12(19)8-3-4-9(13)11(10(8)14)21-6-5-18-7-15-16-17-18/h3-4,7H,2,5-6H2,1H3
InChIKeyNGPIDGSPCMHGCQ-UHFFFAOYSA-N
XLogP2.24
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.24
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-(tetrazol-1-yl)ethoxy]benzoate?
The IUPAC name of ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate (CID 57437285) is ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate.
What is the SMILES notation for ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The canonical SMILES for ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate is CCOC(=O)c1ccc(Cl)c(OCCn2cnnn2)c1Cl.
What is the InChIKey of ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
The InChIKey is NGPIDGSPCMHGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3/c1-2-20-12(19)8-3-4-9(13)11(10(8)14)21-6-5-18-7-15-16-17-18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate?
ethyl 2,4-dichloro-3-[2-(tetrazol-1-yl)ethoxy]benzoate has a molecular weight of 331.16 g/mol, XLogP of 2.24, 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-(tetrazol-1-yl)ethoxy]benzoate is sourced from PubChem (CID 57437285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).