ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate

C21H18N2O5 — CID 658778

IUPACethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-26-20(25)16-9-11-17(12-10-16)22-13-18-21(27-14(2)24)28-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b22-13+
InChIKeyBZDUATOWXATDSF-LPYMAVHISA-N
MW378.38 g/mol
LogP4.19
Rot. Bonds6

About ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate

ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate (PubChem CID 658778) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate
PubChem CID658778
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Nameethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate
SMILESCCOC(=O)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1
InChIInChI=1S/C21H18N2O5/c1-3-26-20(25)16-9-11-17(12-10-16)22-13-18-21(27-14(2)24)28-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b22-13+
InChIKeyBZDUATOWXATDSF-LPYMAVHISA-N
XLogP4.19
TPSA90.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate?
The IUPAC name of ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate (CID 658778) is ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate.
What is the SMILES notation for ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate?
The canonical SMILES for ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate is CCOC(=O)c1ccc(/N=C/c2nc(-c3ccccc3)oc2OC(C)=O)cc1.
What is the InChIKey of ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate?
The InChIKey is BZDUATOWXATDSF-LPYMAVHISA-N. The full InChI is InChI=1S/C21H18N2O5/c1-3-26-20(25)16-9-11-17(12-10-16)22-13-18-21(27-14(2)24)28-19(23-18)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3/b22-13+.
What are the key properties of ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate?
ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate has a molecular weight of 378.38 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(5-acetyloxy-2-phenyl-1,3-oxazol-4-yl)methylideneamino]benzoate is sourced from PubChem (CID 658778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).