5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

C18H22N4O2 — CID 4700449

IUPAC5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2cc(C)c(O)c(C)c2)o1
InChIInChI=1S/C18H22N4O2/c1-5-14(6-2)17-21-15(9-19)18(24-17)22-20-10-13-7-11(3)16(23)12(4)8-13/h7-8,10,14,22-23H,5-6H2,1-4H3
InChIKeyMSNDSMSTXIJJND-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.22
Rot. Bonds6

About 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile

5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (PubChem CID 4700449) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
PubChem CID4700449
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
SMILESCCC(CC)c1nc(C#N)c(NN=Cc2cc(C)c(O)c(C)c2)o1
InChIInChI=1S/C18H22N4O2/c1-5-14(6-2)17-21-15(9-19)18(24-17)22-20-10-13-7-11(3)16(23)12(4)8-13/h7-8,10,14,22-23H,5-6H2,1-4H3
InChIKeyMSNDSMSTXIJJND-UHFFFAOYSA-N
XLogP4.22
TPSA94.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile (CID 4700449) is 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is CCC(CC)c1nc(C#N)c(NN=Cc2cc(C)c(O)c(C)c2)o1.
What is the InChIKey of 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is MSNDSMSTXIJJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-5-14(6-2)17-21-15(9-19)18(24-17)22-20-10-13-7-11(3)16(23)12(4)8-13/h7-8,10,14,22-23H,5-6H2,1-4H3.
What are the key properties of 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile?
5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4700449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).