methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate

C14H13NO5 — CID 54718909

IUPACmethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
SMILESCOC(=O)/C(C#N)=C(/O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C14H13NO5/c1-9(16)20-13(10-6-4-3-5-7-10)12(17)11(8-15)14(18)19-2/h3-7,13,17H,1-2H3/b12-11+
InChIKeyOHMUJYYDOGSSOV-VAWYXSNFSA-N
MW275.26 g/mol
LogP1.80
Rot. Bonds4

About methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate

methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate (PubChem CID 54718909) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
PubChem CID54718909
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate
SMILESCOC(=O)/C(C#N)=C(/O)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C14H13NO5/c1-9(16)20-13(10-6-4-3-5-7-10)12(17)11(8-15)14(18)19-2/h3-7,13,17H,1-2H3/b12-11+
InChIKeyOHMUJYYDOGSSOV-VAWYXSNFSA-N
XLogP1.80
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(S)-acetyloxy(phenyl)methyl]prop-2-enoate
CID 51550449
acetyl (2R)-2-acetyloxy-2-phenylacetate
CID 57080873
[2-oxo-1-phenyl-2-(propylamino)ethyl] acetate
CID 24834441
(2,3,3-trifluoro-1-phenylprop-2-enyl) acetate
CID 11984228
[2-[[methoxy(phenyl)methyl]amino]-2-oxo-1-phenylethyl] acetate
CID 14186661
methyl (E)-2-cyano-3-phenyl-3-(N-phenylanilino)prop-2-enoate
CID 102268748
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(4-methoxyphenyl) (2S)-2-acetyloxy-2-phenylacetate
CID 102577965
methyl (Z)-2-cyano-3-(ethanethioylamino)-3-phenylprop-2-enoate
CID 10039407
benzhydryl acetate;hydrazine
CID 122610283
methyl 2-[acetyloxy(phenyl)methyl]pentadec-2-enoate
CID 74953806
ethenyl 2-acetyloxy-2-phenylacetate
CID 174358025

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate?
The IUPAC name of methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate (CID 54718909) is methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate is COC(=O)/C(C#N)=C(/O)C(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate?
The InChIKey is OHMUJYYDOGSSOV-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H13NO5/c1-9(16)20-13(10-6-4-3-5-7-10)12(17)11(8-15)14(18)19-2/h3-7,13,17H,1-2H3/b12-11+.
What are the key properties of methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate?
methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate has a molecular weight of 275.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-acetyloxy-2-cyano-3-hydroxy-4-phenylbut-2-enoate is sourced from PubChem (CID 54718909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).