[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate

C35H31N5O3 — CID 15236678

IUPAC[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)no1
InChIInChI=1S/C35H31N5O3/c1-34(2,3)33(41)42-24-28-23-31(38-43-28)29-21-13-14-22-30(29)32-36-39-40(37-32)35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23H,24H2,1-3H3
InChIKeyJPFWYZDKAKJWIH-UHFFFAOYSA-N
MW569.67 g/mol
LogP6.92
Rot. Bonds8

About [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate

[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate (PubChem CID 15236678) has the molecular formula C35H31N5O3 and a molecular weight of 569.67 g/mol. Its IUPAC name is [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate
PubChem CID15236678
Molecular FormulaC35H31N5O3
Molecular Weight569.67 g/mol
Exact Mass569.24
IUPAC Name[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)no1
InChIInChI=1S/C35H31N5O3/c1-34(2,3)33(41)42-24-28-23-31(38-43-28)29-21-13-14-22-30(29)32-36-39-40(37-32)35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23H,24H2,1-3H3
InChIKeyJPFWYZDKAKJWIH-UHFFFAOYSA-N
XLogP6.92
TPSA95.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.67
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate (CID 15236678) is [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCc1cc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)no1.
What is the InChIKey of [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is JPFWYZDKAKJWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N5O3/c1-34(2,3)33(41)42-24-28-23-31(38-43-28)29-21-13-14-22-30(29)32-36-39-40(37-32)35(25-15-7-4-8-16-25,26-17-9-5-10-18-26)27-19-11-6-12-20-27/h4-23H,24H2,1-3H3.
What are the key properties of [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate?
[3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 569.67 g/mol, XLogP of 6.92, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2-trityltetrazol-5-yl)phenyl]-1,2-oxazol-5-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15236678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).