4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate

C14H16N2O5 — CID 123909137

IUPAC4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCNNC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O5/c1-20-12(17)7-8-13(18)21-10-9-15-16-14(19)11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,16,19)
InChIKeyWZPNFAGEDAZSAB-UHFFFAOYSA-N
MW292.29 g/mol
LogP0.19
Rot. Bonds7

About 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate

4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate (PubChem CID 123909137) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate.

Molecular Properties

Compound Name4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
PubChem CID123909137
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate
SMILESCOC(=O)C=CC(=O)OCCNNC(=O)c1ccccc1
InChIInChI=1S/C14H16N2O5/c1-20-12(17)7-8-13(18)21-10-9-15-16-14(19)11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,16,19)
InChIKeyWZPNFAGEDAZSAB-UHFFFAOYSA-N
XLogP0.19
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-O-[(2R)-2-benzamido-2-phenylethyl] 1-O-methyl (E)-but-2-enedioate
CID 126492372
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (E)-but-2-enoate
CID 2507898
1-O-(3-benzamidopropyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 126492433
4-O-(3-hydroxy-4-oxo-4-phenoxybutyl) 1-O-methyl but-2-enedioate
CID 69125293
methyl (E)-4,5-dioxo-5-phenylpent-2-enoate
CID 166068266
ethyl 4-(benzamidocarbamothioylamino)-4-oxobut-2-enoate
CID 3489168
4-O-[[4-[[(Z)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]phenyl]methyl] 1-O-methyl (Z)-but-2-enedioate
CID 102439489
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
N'-(hydroxymethyl)benzohydrazide
CID 130128548
N'-(3-methylbut-2-enyl)benzohydrazide
CID 11195067
1-O-methyl 4-O-[4-oxo-4-(2-phenylacetyl)oxybutyl] (E)-but-2-enedioate
CID 87706631
4-O-(2-anilinoethyl) 1-O-methyl (E)-but-2-enedioate;1-O-methyl 4-O-(2-thiomorpholin-4-ylethyl) (E)-but-2-enedioate
CID 145160262

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate?
The IUPAC name of 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate (CID 123909137) is 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate.
What is the SMILES notation for 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate?
The canonical SMILES for 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate is COC(=O)C=CC(=O)OCCNNC(=O)c1ccccc1.
What is the InChIKey of 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate?
The InChIKey is WZPNFAGEDAZSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-20-12(17)7-8-13(18)21-10-9-15-16-14(19)11-5-3-2-4-6-11/h2-8,15H,9-10H2,1H3,(H,16,19).
What are the key properties of 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate?
4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate has a molecular weight of 292.29 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2-benzoylhydrazinyl)ethyl] 1-O-methyl but-2-enedioate is sourced from PubChem (CID 123909137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).