[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid

C13H16N2O5 — CID 174204052

IUPAC[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
SMILESCCOC(=O)C(O)C/C(=N\NC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O5/c1-2-20-12(17)11(16)8-10(14-15-13(18)19)9-6-4-3-5-7-9/h3-7,11,15-16H,2,8H2,1H3,(H,18,19)/b14-10+
InChIKeyXEPSQEXNNAEYHX-GXDHUFHOSA-N
MW280.28 g/mol
LogP0.97
Rot. Bonds6

About [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid

[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid (PubChem CID 174204052) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid.

Molecular Properties

Compound Name[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
PubChem CID174204052
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid
SMILESCCOC(=O)C(O)C/C(=N\NC(=O)O)c1ccccc1
InChIInChI=1S/C13H16N2O5/c1-2-20-12(17)11(16)8-10(14-15-13(18)19)9-6-4-3-5-7-9/h3-7,11,15-16H,2,8H2,1H3,(H,18,19)/b14-10+
InChIKeyXEPSQEXNNAEYHX-GXDHUFHOSA-N
XLogP0.97
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

ethyl (4E)-2-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]-4-phenylbutanoate
CID 175490254
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
ethyl (2R)-2-hydroxy-4-phenylpent-4-enoate
CID 11020407
diphenylmethanone;ethyl 3-amino-2-hydroxypropanoate
CID 174970352
ethyl (2S,4Z)-4-(4-chlorophenyl)-2-hydroxy-4-phenylmethoxycarbonyliminobutanoate
CID 135055215
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl N-[(1-oxo-1-phenylpropan-2-ylidene)amino]carbamate
CID 5085967
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (E,2S)-2-hydroxy-4-oxo-6-phenylhex-5-enoate
CID 56851553
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670

Frequently Asked Questions

What is the IUPAC name of [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid?
The IUPAC name of [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid (CID 174204052) is [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid.
What is the SMILES notation for [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid?
The canonical SMILES for [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid is CCOC(=O)C(O)C/C(=N\NC(=O)O)c1ccccc1.
What is the InChIKey of [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid?
The InChIKey is XEPSQEXNNAEYHX-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-2-20-12(17)11(16)8-10(14-15-13(18)19)9-6-4-3-5-7-9/h3-7,11,15-16H,2,8H2,1H3,(H,18,19)/b14-10+.
What are the key properties of [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid?
[(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid has a molecular weight of 280.28 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(4-ethoxy-3-hydroxy-4-oxo-1-phenylbutylidene)amino]carbamic acid is sourced from PubChem (CID 174204052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).