propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate

C19H20N4O3 — CID 51582592

IUPACpropan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CCOc3ccccc3)n2)c1
InChIInChI=1S/C19H20N4O3/c1-14(2)26-19(24)16-8-6-7-15(13-16)18-20-22-23(21-18)11-12-25-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3
InChIKeyMFFLDSKBZZOFTR-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.98
Rot. Bonds7

About propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate

propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate (PubChem CID 51582592) has the molecular formula C19H20N4O3 and a molecular weight of 352.39 g/mol. Its IUPAC name is propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namepropan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate
PubChem CID51582592
Molecular FormulaC19H20N4O3
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Namepropan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate
SMILESCC(C)OC(=O)c1cccc(-c2nnn(CCOc3ccccc3)n2)c1
InChIInChI=1S/C19H20N4O3/c1-14(2)26-19(24)16-8-6-7-15(13-16)18-20-22-23(21-18)11-12-25-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3
InChIKeyMFFLDSKBZZOFTR-UHFFFAOYSA-N
XLogP2.98
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 4-[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethoxy]benzoate
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propan-2-yl 3-[2-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]tetrazol-5-yl]benzoate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate?
The IUPAC name of propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate (CID 51582592) is propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate.
What is the SMILES notation for propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate?
The canonical SMILES for propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate is CC(C)OC(=O)c1cccc(-c2nnn(CCOc3ccccc3)n2)c1.
What is the InChIKey of propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate?
The InChIKey is MFFLDSKBZZOFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3/c1-14(2)26-19(24)16-8-6-7-15(13-16)18-20-22-23(21-18)11-12-25-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate?
propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate has a molecular weight of 352.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[2-(2-phenoxyethyl)tetrazol-5-yl]benzoate is sourced from PubChem (CID 51582592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).