ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate

C14H16N2O4 — CID 137153411

IUPACethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/NC(=O)c1ccccc1)=C(\C)O
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)12(10(2)17)9-15-16-13(18)11-7-5-4-6-8-11/h4-9,17H,3H2,1-2H3,(H,16,18)/b12-10+,15-9+
InChIKeyPYTHDTFISWLSDI-WHMVALBYSA-N
MW276.29 g/mol
LogP1.80
Rot. Bonds5

About ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate

ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate (PubChem CID 137153411) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
PubChem CID137153411
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/NC(=O)c1ccccc1)=C(\C)O
InChIInChI=1S/C14H16N2O4/c1-3-20-14(19)12(10(2)17)9-15-16-13(18)11-7-5-4-6-8-11/h4-9,17H,3H2,1-2H3,(H,16,18)/b12-10+,15-9+
InChIKeyPYTHDTFISWLSDI-WHMVALBYSA-N
XLogP1.80
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
CID 171980297
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (Z)-2-[[[4-(hydrazinecarbonyl)-1,2,5-oxadiazole-3-carbonyl]hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135795308
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 177422975
[4-[[(2-ethoxycarbonyl-3-hydroxy-3-phenylprop-2-enylidene)amino]carbamoyl]phenyl] 3-nitrobenzoate
CID 137099998
ethyl 2-(carbamoyliminomethyl)-3-hydroxy-3-phenylprop-2-enoate
CID 173301487
ethyl 2-(acetylhydrazinylidene)-2-phenylacetate
CID 90720670
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-phenylbut-2-enoate
CID 138115443
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
ethyl (E)-2-fluoro-3-phenylbut-2-enoate
CID 12705934

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate (CID 137153411) is ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/NC(=O)c1ccccc1)=C(\C)O.
What is the InChIKey of ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate?
The InChIKey is PYTHDTFISWLSDI-WHMVALBYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-3-20-14(19)12(10(2)17)9-15-16-13(18)11-7-5-4-6-8-11/h4-9,17H,3H2,1-2H3,(H,16,18)/b12-10+,15-9+.
What are the key properties of ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate?
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate has a molecular weight of 276.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 137153411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).