methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

C28H35N3O4 — CID 100913695

IUPACmethyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCCCCCCCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)o2)cc1
InChIInChI=1S/C28H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-25(32)29-24-19-17-22(18-20-24)27-31-30-26(35-27)21-13-15-23(16-14-21)28(33)34-2/h13-20H,3-12H2,1-2H3,(H,29,32)
InChIKeyTXUJDDVPIKXBAN-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.05
Rot. Bonds14

About methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 100913695) has the molecular formula C28H35N3O4 and a molecular weight of 477.61 g/mol. Its IUPAC name is methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID100913695
Molecular FormulaC28H35N3O4
Molecular Weight477.61 g/mol
Exact Mass477.26
IUPAC Namemethyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate
SMILESCCCCCCCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)o2)cc1
InChIInChI=1S/C28H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-25(32)29-24-19-17-22(18-20-24)27-31-30-26(35-27)21-13-15-23(16-14-21)28(33)34-2/h13-20H,3-12H2,1-2H3,(H,29,32)
InChIKeyTXUJDDVPIKXBAN-UHFFFAOYSA-N
XLogP7.05
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
ethyl 4-(icosanoylamino)benzoate
CID 4522300
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
butyl 4-(decanoylamino)benzoate
CID 3404776
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
dimethyl 5-(undecanoylamino)benzene-1,3-dicarboxylate
CID 3567810
methyl 4-(5-chloropentanoylamino)benzoate
CID 11507300
dimethyl 5-(nonanoylamino)benzene-1,3-dicarboxylate
CID 3527514
4-(pentanoylamino)-N-(5-phenyl-1,3,4-oxadiazol-2-yl)benzamide
CID 45016444
N-(4-acetamidophenyl)hexanamide
CID 4953736
2-methylpropyl 4-(octanoylamino)benzoate
CID 3528525
(2-aminoacetyl) 4-(hexadecanoylamino)benzoate
CID 170428361

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate (CID 100913695) is methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is CCCCCCCCCCCC(=O)Nc1ccc(-c2nnc(-c3ccc(C(=O)OC)cc3)o2)cc1.
What is the InChIKey of methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is TXUJDDVPIKXBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-25(32)29-24-19-17-22(18-20-24)27-31-30-26(35-27)21-13-15-23(16-14-21)28(33)34-2/h13-20H,3-12H2,1-2H3,(H,29,32).
What are the key properties of methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 477.61 g/mol, XLogP of 7.05, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[4-(dodecanoylamino)phenyl]-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 100913695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).