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

C14H16N2O3 — CID 177422975

IUPACethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/N=C/c1ccccc1)=C(/C)O
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)13(11(2)17)10-16-15-9-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3/b13-11-,15-9+,16-10+
InChIKeyHRRRXJUEOSXMJA-HMTVLCQPSA-N
MW260.29 g/mol
LogP2.49
Rot. Bonds5

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

ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate (PubChem CID 177422975) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
PubChem CID177422975
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=N/N=C/c1ccccc1)=C(/C)O
InChIInChI=1S/C14H16N2O3/c1-3-19-14(18)13(11(2)17)10-16-15-9-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3/b13-11-,15-9+,16-10+
InChIKeyHRRRXJUEOSXMJA-HMTVLCQPSA-N
XLogP2.49
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 2-(benzylidenehydrazinylidene)acetate
CID 71441090
ethyl 3-hydroxy-2-(phenyliminomethyl)but-2-enoate
CID 135534056
ethyl (E)-2-[(E)-(benzoylhydrazinylidene)methyl]-3-hydroxybut-2-enoate
CID 137153411
ethyl (2Z,4E)-2-(acetyliminomethyl)-3-hydroxy-5-phenylpenta-2,4-dienoate
CID 135553583
ethyl 3-hydroxy-2-[(4-methoxyphenyl)iminomethyl]but-2-enoate
CID 136799679
ethyl (Z)-3-hydroxy-2-[(Z)-[(4-phenylmethoxybenzoyl)hydrazinylidene]methyl]but-2-enoate
CID 171980297
ethyl acetate;(E)-N-methoxy-1-phenylmethanimine
CID 174391278
ethyl (E)-2-[(E)-[(4-bromobenzoyl)hydrazinylidene]methyl]-3-hydroxybut-2-enoate
CID 135440907
diethyl (2E,3Z)-2-benzylidene-3-(1-hydroxyethylidene)butanedioate
CID 102207032
ethyl 2-(benzylideneamino)hex-2-enoate
CID 54050285
ethyl 2-[(3,5-dichlorophenyl)iminomethyl]-3-hydroxybut-2-enoate
CID 135499007
ethyl (E,2E)-2-(1-hydroxyethylidene)-5-(2-phenylethylimino)pent-3-enoate
CID 135580735

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The IUPAC name of ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate (CID 177422975) is ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The canonical SMILES for ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate is CCOC(=O)C(/C=N/N=C/c1ccccc1)=C(/C)O.
What is the InChIKey of ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate?
The InChIKey is HRRRXJUEOSXMJA-HMTVLCQPSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-19-14(18)13(11(2)17)10-16-15-9-12-7-5-4-6-8-12/h4-10,17H,3H2,1-2H3/b13-11-,15-9+,16-10+.
What are the key properties of ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate?
ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate has a molecular weight of 260.29 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-3-hydroxybut-2-enoate is sourced from PubChem (CID 177422975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).