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

C22H16N4O4 — CID 135774565

IUPAC(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1/N=N/c1ccc(O)cc1
InChIInChI=1S/C22H16N4O4/c27-17-12-10-16(11-13-17)23-24-19-9-5-4-8-18(19)22(28)29-14-20-25-26-21(30-20)15-6-2-1-3-7-15/h1-13,27H,14H2/b24-23+
InChIKeyNABOYBHNOLJKBJ-WCWDXBQESA-N
MW400.39 g/mol
LogP5.21
Rot. Bonds6

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

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate (PubChem CID 135774565) has the molecular formula C22H16N4O4 and a molecular weight of 400.39 g/mol. Its IUPAC name is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate.

Molecular Properties

Compound Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
PubChem CID135774565
Molecular FormulaC22H16N4O4
Molecular Weight400.39 g/mol
Exact Mass400.12
IUPAC Name(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate
SMILESO=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1/N=N/c1ccc(O)cc1
InChIInChI=1S/C22H16N4O4/c27-17-12-10-16(11-13-17)23-24-19-9-5-4-8-18(19)22(28)29-14-20-25-26-21(30-20)15-6-2-1-3-7-15/h1-13,27H,14H2/b24-23+
InChIKeyNABOYBHNOLJKBJ-WCWDXBQESA-N
XLogP5.21
TPSA110.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(1,3-benzothiazol-2-yl)benzoate
CID 7417926
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl furan-2-carboxylate
CID 2081182
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl quinoxaline-2-carboxylate
CID 8610510
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-methylsulfanylbenzoate
CID 8891104
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2,4,6-trimethylbenzoate
CID 7472802
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl naphthalene-1-carboxylate
CID 7377254
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoate
CID 8731970
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 3-bromobenzoate
CID 2642860
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,3-dimethylbenzoate
CID 7968212
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2-(phenoxymethyl)benzoate
CID 16520769

Frequently Asked Questions

What is the IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The IUPAC name of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate (CID 135774565) is (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate.
What is the SMILES notation for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The canonical SMILES for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate is O=C(OCc1nnc(-c2ccccc2)o1)c1ccccc1/N=N/c1ccc(O)cc1.
What is the InChIKey of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate?
The InChIKey is NABOYBHNOLJKBJ-WCWDXBQESA-N. The full InChI is InChI=1S/C22H16N4O4/c27-17-12-10-16(11-13-17)23-24-19-9-5-4-8-18(19)22(28)29-14-20-25-26-21(30-20)15-6-2-1-3-7-15/h1-13,27H,14H2/b24-23+.
What are the key properties of (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate?
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate has a molecular weight of 400.39 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[(4-hydroxyphenyl)diazenyl]benzoate is sourced from PubChem (CID 135774565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).