(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

C26H22N2O5 — CID 2212727

IUPAC(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-17(2)32-26(30)20-13-11-18(12-14-20)16-31-25(29)22-10-6-9-21(15-22)24-28-27-23(33-24)19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3
InChIKeyCFNGWFMBOLNLDZ-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.33
Rot. Bonds7

About (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate

(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (PubChem CID 2212727) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.

Molecular Properties

Compound Name(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
PubChem CID2212727
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate
SMILESCC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1
InChIInChI=1S/C26H22N2O5/c1-17(2)32-26(30)20-13-11-18(12-14-20)16-31-25(29)22-10-6-9-21(15-22)24-28-27-23(33-24)19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3
InChIKeyCFNGWFMBOLNLDZ-UHFFFAOYSA-N
XLogP5.33
TPSA91.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The IUPAC name of (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate (CID 2212727) is (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate.
What is the SMILES notation for (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The canonical SMILES for (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is CC(C)OC(=O)c1ccc(COC(=O)c2cccc(-c3nnc(-c4ccccc4)o3)c2)cc1.
What is the InChIKey of (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
The InChIKey is CFNGWFMBOLNLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O5/c1-17(2)32-26(30)20-13-11-18(12-14-20)16-31-25(29)22-10-6-9-21(15-22)24-28-27-23(33-24)19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3.
What are the key properties of (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate?
(4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate has a molecular weight of 442.47 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yloxycarbonylphenyl)methyl 3-(5-phenyl-1,3,4-oxadiazol-2-yl)benzoate is sourced from PubChem (CID 2212727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).