ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate

C14H14N2O4 — CID 137153409

IUPACethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc2ncoc2c1)=C(\C)O
InChIInChI=1S/C14H14N2O4/c1-3-19-14(18)11(9(2)17)7-15-10-4-5-12-13(6-10)20-8-16-12/h4-8,17H,3H2,1-2H3/b11-9+,15-7+
InChIKeyZMIHZDMPFKVVIT-AHSQCEKMSA-N
MW274.28 g/mol
LogP2.93
Rot. Bonds4

About ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate

ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate (PubChem CID 137153409) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
PubChem CID137153409
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/c1ccc2ncoc2c1)=C(\C)O
InChIInChI=1S/C14H14N2O4/c1-3-19-14(18)11(9(2)17)7-15-10-4-5-12-13(6-10)20-8-16-12/h4-8,17H,3H2,1-2H3/b11-9+,15-7+
InChIKeyZMIHZDMPFKVVIT-AHSQCEKMSA-N
XLogP2.93
TPSA84.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate (CID 137153409) is ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/c1ccc2ncoc2c1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate?
The InChIKey is ZMIHZDMPFKVVIT-AHSQCEKMSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-3-19-14(18)11(9(2)17)7-15-10-4-5-12-13(6-10)20-8-16-12/h4-8,17H,3H2,1-2H3/b11-9+,15-7+.
What are the key properties of ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate?
ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate has a molecular weight of 274.28 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-(1,3-benzoxazol-6-yliminomethyl)-3-hydroxybut-2-enoate is sourced from PubChem (CID 137153409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).