dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate

C17H14N4O5 — CID 4969452

IUPACdimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2nnnn2-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C17H14N4O5/c1-24-15(22)11-8-9-14(13(10-11)16(23)25-2)26-17-18-19-20-21(17)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyRSQIWISBLGLPJI-UHFFFAOYSA-N
MW354.32 g/mol
LogP2.03
Rot. Bonds5

About dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate

dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate (PubChem CID 4969452) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate
PubChem CID4969452
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Namedimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate
SMILESCOC(=O)c1ccc(Oc2nnnn2-c2ccccc2)c(C(=O)OC)c1
InChIInChI=1S/C17H14N4O5/c1-24-15(22)11-8-9-14(13(10-11)16(23)25-2)26-17-18-19-20-21(17)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyRSQIWISBLGLPJI-UHFFFAOYSA-N
XLogP2.03
TPSA105.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate (CID 4969452) is dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate is COC(=O)c1ccc(Oc2nnnn2-c2ccccc2)c(C(=O)OC)c1.
What is the InChIKey of dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate?
The InChIKey is RSQIWISBLGLPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-24-15(22)11-8-9-14(13(10-11)16(23)25-2)26-17-18-19-20-21(17)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate?
dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate has a molecular weight of 354.32 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(1-phenyltetrazol-5-yl)oxybenzene-1,3-dicarboxylate is sourced from PubChem (CID 4969452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).