ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate

C14H14N2O5 — CID 89110685

IUPACethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccc2ncoc2c1/C=N\O
InChIInChI=1S/C14H14N2O5/c1-2-19-13(17)4-3-7-20-12-6-5-11-14(21-9-15-11)10(12)8-16-18/h3-6,8-9,18H,2,7H2,1H3/b4-3+,16-8-
InChIKeyFMXGYNVXLPIJGN-BJUKAYDCSA-N
MW290.28 g/mol
LogP2.13
Rot. Bonds6

About ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate

ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate (PubChem CID 89110685) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate
PubChem CID89110685
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Nameethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate
SMILESCCOC(=O)/C=C/COc1ccc2ncoc2c1/C=N\O
InChIInChI=1S/C14H14N2O5/c1-2-19-13(17)4-3-7-20-12-6-5-11-14(21-9-15-11)10(12)8-16-18/h3-6,8-9,18H,2,7H2,1H3/b4-3+,16-8-
InChIKeyFMXGYNVXLPIJGN-BJUKAYDCSA-N
XLogP2.13
TPSA94.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[2-[(Z)-hydroxyiminomethyl]-6-methoxyphenoxy]but-2-enoate
CID 87768726
ethyl (E)-4-(2-formyl-3-hydroxyphenoxy)but-2-enoate
CID 135012224
ethyl (E)-4-[2-(tert-butyliminomethyl)phenoxy]but-2-enoate
CID 11323726
ethyl (E)-4-(2-acetylphenoxy)but-2-enoate
CID 117061834
ethyl (E)-4-(4-methylphenoxy)but-2-enoate
CID 80545659
ethyl 4-(4-methoxyphenoxy)but-2-enoate
CID 71364668
ethyl (E)-4-(2-methyl-4-nitrophenoxy)but-2-enoate
CID 112705133
ethyl (E)-4-(2,4-diiodo-5-methylphenoxy)but-2-enoate
CID 161350115
ethyl 4-(5-bromo-2-formyl-4-methoxyphenoxy)but-2-enoate
CID 59854860
ethyl (E)-4-(2-pyridin-2-ylethoxy)but-2-enoate
CID 80545663
ethyl (E)-4-(1-ethylpyrazol-4-yl)oxybut-2-enoate
CID 116800100
CID 88935582
CID 88935582

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate?
The IUPAC name of ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate (CID 89110685) is ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate is CCOC(=O)/C=C/COc1ccc2ncoc2c1/C=N\O.
What is the InChIKey of ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate?
The InChIKey is FMXGYNVXLPIJGN-BJUKAYDCSA-N. The full InChI is InChI=1S/C14H14N2O5/c1-2-19-13(17)4-3-7-20-12-6-5-11-14(21-9-15-11)10(12)8-16-18/h3-6,8-9,18H,2,7H2,1H3/b4-3+,16-8-.
What are the key properties of ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate?
ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate has a molecular weight of 290.28 g/mol, XLogP of 2.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[7-[(Z)-hydroxyiminomethyl]-1,3-benzoxazol-6-yl]oxy]but-2-enoate is sourced from PubChem (CID 89110685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).