ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate

C19H23N3O3 — CID 10545186

IUPACethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
SMILESCCOC(=O)CCCCCO/N=C(\c1ccccc1)c1cncnc1
InChIInChI=1S/C19H23N3O3/c1-2-24-18(23)11-7-4-8-12-25-22-19(16-9-5-3-6-10-16)17-13-20-15-21-14-17/h3,5-6,9-10,13-15H,2,4,7-8,11-12H2,1H3/b22-19+
InChIKeyXEZVODWIFXAKHG-ZBJSNUHESA-N
MW341.41 g/mol
LogP3.37
Rot. Bonds10

About ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate

ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate (PubChem CID 10545186) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate.

Molecular Properties

Compound Nameethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
PubChem CID10545186
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Nameethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate
SMILESCCOC(=O)CCCCCO/N=C(\c1ccccc1)c1cncnc1
InChIInChI=1S/C19H23N3O3/c1-2-24-18(23)11-7-4-8-12-25-22-19(16-9-5-3-6-10-16)17-13-20-15-21-14-17/h3,5-6,9-10,13-15H,2,4,7-8,11-12H2,1H3/b22-19+
InChIKeyXEZVODWIFXAKHG-ZBJSNUHESA-N
XLogP3.37
TPSA73.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(E)-[phenyl(pyrimidin-4-yl)methylidene]amino]oxybutanoate
CID 10495395
ethyl 5-[(2-methyl-1,2-dipyridin-3-ylpropylidene)amino]oxypentanoate
CID 54482720
ethyl 7,8-dioxo-8-phenyloctanoate
CID 102494315
ethyl 5-[(E)-[(2R)-2-imidazol-1-yl-1,3-diphenylpropylidene]amino]oxypentanoate
CID 10982669
(6-ethoxy-6-oxohexyl)-triphenylphosphanium
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ethyl 6-(2-prop-1-enylphenoxy)hexanoate
CID 77024450
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
(8-ethoxy-8-oxooctyl)-triphenylphosphanium bromide
CID 20534497
ethyl 5-[(E)-[pyridazin-3-yl-[3-(trifluoromethyl)phenyl]methylidene]amino]oxypentanoate
CID 10548707
ethyl 5-phenylhex-5-enoate
CID 146276439
ethyl 5-[(E)-(3-imidazol-1-yl-4-phenylbutan-2-ylidene)amino]oxypentanoate
CID 10360985
ethyl 11-(4-phenylmethoxyphenoxy)undecanoate
CID 21259961

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate?
The IUPAC name of ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate (CID 10545186) is ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate.
What is the SMILES notation for ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate?
The canonical SMILES for ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate is CCOC(=O)CCCCCO/N=C(\c1ccccc1)c1cncnc1.
What is the InChIKey of ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate?
The InChIKey is XEZVODWIFXAKHG-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-2-24-18(23)11-7-4-8-12-25-22-19(16-9-5-3-6-10-16)17-13-20-15-21-14-17/h3,5-6,9-10,13-15H,2,4,7-8,11-12H2,1H3/b22-19+.
What are the key properties of ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate?
ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate has a molecular weight of 341.41 g/mol, XLogP of 3.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(E)-[phenyl(pyrimidin-5-yl)methylidene]amino]oxyhexanoate is sourced from PubChem (CID 10545186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).