[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate

C28H26N4O5 — CID 58104897

IUPAC[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NNC(=O)c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1
InChIInChI=1S/C28H26N4O5/c1-17(33)36-23-15-11-19(12-16-23)25(35)30-29-24(34)18-5-7-20(8-6-18)26-31-32-27(37-26)21-9-13-22(14-10-21)28(2,3)4/h5-16H,1-4H3,(H,29,34)(H,30,35)
InChIKeyFHCMEDMQOOKGCX-UHFFFAOYSA-N
MW498.54 g/mol
LogP4.70
Rot. Bonds5

About [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate

[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate (PubChem CID 58104897) has the molecular formula C28H26N4O5 and a molecular weight of 498.54 g/mol. Its IUPAC name is [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate
PubChem CID58104897
Molecular FormulaC28H26N4O5
Molecular Weight498.54 g/mol
Exact Mass498.19
IUPAC Name[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(C(=O)NNC(=O)c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1
InChIInChI=1S/C28H26N4O5/c1-17(33)36-23-15-11-19(12-16-23)25(35)30-29-24(34)18-5-7-20(8-6-18)26-31-32-27(37-26)21-9-13-22(14-10-21)28(2,3)4/h5-16H,1-4H3,(H,29,34)(H,30,35)
InChIKeyFHCMEDMQOOKGCX-UHFFFAOYSA-N
XLogP4.70
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.54
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[5-[3,5-bis[5-(4-acetyloxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 118041982
[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl] acetate
CID 144750250
[4-[[3-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]carbamoyl]phenyl] acetate
CID 1105612
4-tert-butyl-N-[2-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]benzamide
CID 110321928
[[3-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl 2-phenylacetate
CID 174608636
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
4-tert-butyl-N-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 110319544
methyl 4-[1-[2-[4-[5-(4-prop-1-en-2-ylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]hydrazinyl]ethenyl]benzoate
CID 89169855
4-tert-butyl-N'-(4-phenoxybenzoyl)benzohydrazide
CID 7980024
2-[(4-acetyloxybenzoyl)amino]-2-methylpropanoic acid
CID 11623115
1-(4-tert-butylphenyl)-3-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]urea
CID 166963038
N-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]-3-methylbenzamide
CID 17171702

Frequently Asked Questions

What is the IUPAC name of [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate?
The IUPAC name of [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate (CID 58104897) is [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate.
What is the SMILES notation for [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate?
The canonical SMILES for [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate is CC(=O)Oc1ccc(C(=O)NNC(=O)c2ccc(-c3nnc(-c4ccc(C(C)(C)C)cc4)o3)cc2)cc1.
What is the InChIKey of [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate?
The InChIKey is FHCMEDMQOOKGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O5/c1-17(33)36-23-15-11-19(12-16-23)25(35)30-29-24(34)18-5-7-20(8-6-18)26-31-32-27(37-26)21-9-13-22(14-10-21)28(2,3)4/h5-16H,1-4H3,(H,29,34)(H,30,35).
What are the key properties of [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate?
[4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate has a molecular weight of 498.54 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]benzoyl]amino]carbamoyl]phenyl] acetate is sourced from PubChem (CID 58104897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).