methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate

C19H14ClN5O3 — CID 71873560

IUPACmethyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(Cc3coc(-c4cccc(Cl)c4)n3)n2)cc1
InChIInChI=1S/C19H14ClN5O3/c1-27-19(26)13-7-5-12(6-8-13)17-22-24-25(23-17)10-16-11-28-18(21-16)14-3-2-4-15(20)9-14/h2-9,11H,10H2,1H3
InChIKeyJJRCUZCTELSJKU-UHFFFAOYSA-N
MW395.81 g/mol
LogP3.48
Rot. Bonds5

About methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate

methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate (PubChem CID 71873560) has the molecular formula C19H14ClN5O3 and a molecular weight of 395.81 g/mol. Its IUPAC name is methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
PubChem CID71873560
Molecular FormulaC19H14ClN5O3
Molecular Weight395.81 g/mol
Exact Mass395.08
IUPAC Namemethyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnn(Cc3coc(-c4cccc(Cl)c4)n3)n2)cc1
InChIInChI=1S/C19H14ClN5O3/c1-27-19(26)13-7-5-12(6-8-13)17-22-24-25(23-17)10-16-11-28-18(21-16)14-3-2-4-15(20)9-14/h2-9,11H,10H2,1H3
InChIKeyJJRCUZCTELSJKU-UHFFFAOYSA-N
XLogP3.48
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate?
The IUPAC name of methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate (CID 71873560) is methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate?
The canonical SMILES for methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate is COC(=O)c1ccc(-c2nnn(Cc3coc(-c4cccc(Cl)c4)n3)n2)cc1.
What is the InChIKey of methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate?
The InChIKey is JJRCUZCTELSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O3/c1-27-19(26)13-7-5-12(6-8-13)17-22-24-25(23-17)10-16-11-28-18(21-16)14-3-2-4-15(20)9-14/h2-9,11H,10H2,1H3.
What are the key properties of methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate?
methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate has a molecular weight of 395.81 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[2-(3-chlorophenyl)-1,3-oxazol-4-yl]methyl]tetrazol-5-yl]benzoate is sourced from PubChem (CID 71873560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).