[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

C14H16N2O3 — CID 166651653

IUPAC[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)c2ccccc2)C1
InChIInChI=1S/C14H16N2O3/c1-10-9-14(3,19-15-10)13(17)18-16-11(2)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/b16-11+
InChIKeyGCFFSLVSXOZSDP-LFIBNONCSA-N
MW260.29 g/mol
LogP2.51
Rot. Bonds3

About [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate

[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 166651653) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
PubChem CID166651653
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate
SMILESCC1=NOC(C)(C(=O)O/N=C(\C)c2ccccc2)C1
InChIInChI=1S/C14H16N2O3/c1-10-9-14(3,19-15-10)13(17)18-16-11(2)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/b16-11+
InChIKeyGCFFSLVSXOZSDP-LFIBNONCSA-N
XLogP2.51
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', '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 [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate (CID 166651653) is [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is CC1=NOC(C)(C(=O)O/N=C(\C)c2ccccc2)C1.
What is the InChIKey of [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is GCFFSLVSXOZSDP-LFIBNONCSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-10-9-14(3,19-15-10)13(17)18-16-11(2)12-7-5-4-6-8-12/h4-8H,9H2,1-3H3/b16-11+.
What are the key properties of [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate?
[(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-phenylethylideneamino] 3,5-dimethyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 166651653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).