ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate

C17H24N2O5 — CID 175490254

IUPACethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
SMILESCCOC(=O)C(O)C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24N2O5/c1-5-23-15(21)14(20)11-13(12-9-7-6-8-10-12)18-19-16(22)24-17(2,3)4/h6-10,14,20H,5,11H2,1-4H3,(H,19,22)/b18-13+
InChIKeyDACSQAXYCBLDNU-QGOAFFKASA-N
MW336.39 g/mol
LogP2.23
Rot. Bonds6

About ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate

ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate (PubChem CID 175490254) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
PubChem CID175490254
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
SMILESCCOC(=O)C(O)C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24N2O5/c1-5-23-15(21)14(20)11-13(12-9-7-6-8-10-12)18-19-16(22)24-17(2,3)4/h6-10,14,20H,5,11H2,1-4H3,(H,19,22)/b18-13+
InChIKeyDACSQAXYCBLDNU-QGOAFFKASA-N
XLogP2.23
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
CID 174204052
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
tert-butyl N-[(E)-(4-benzoyl-5-oxohexan-2-ylidene)amino]carbamate
CID 10903705
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
ethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylpentanoate
CID 10472126
tert-butyl N-[(Z)-(1-phenyl-2-pyridin-2-ylsulfanylethylidene)amino]carbamate
CID 7346880
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
tert-butyl N-[(Z)-1-(2-methylphenyl)ethylideneamino]carbamate
CID 9074489
diethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-14-(2-oxo-2-phenylacetyl)hexadecanedioate
CID 139615711
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
methyl N-[(Z)-1-phenylhexadecylideneamino]carbamate
CID 127261696

Frequently Asked Questions

What is the IUPAC name of ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate?
The IUPAC name of ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate (CID 175490254) is ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate.
What is the SMILES notation for ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate?
The canonical SMILES for ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate is CCOC(=O)C(O)C/C(=N\NC(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate?
The InChIKey is DACSQAXYCBLDNU-QGOAFFKASA-N. The full InChI is InChI=1S/C17H24N2O5/c1-5-23-15(21)14(20)11-13(12-9-7-6-8-10-12)18-19-16(22)24-17(2,3)4/h6-10,14,20H,5,11H2,1-4H3,(H,19,22)/b18-13+.
What are the key properties of ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate?
ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate has a molecular weight of 336.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate is sourced from PubChem (CID 175490254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).