methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate

C16H22N2O5 — CID 43886949

IUPACmethyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
SMILESCCC(C)c1ccc(OCC(=O)NNC(=O)CC(=O)OC)cc1
InChIInChI=1S/C16H22N2O5/c1-4-11(2)12-5-7-13(8-6-12)23-10-15(20)18-17-14(19)9-16(21)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOXNNZMRNOOJWJY-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.29
Rot. Bonds7

About methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate

methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate (PubChem CID 43886949) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
PubChem CID43886949
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Namemethyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate
SMILESCCC(C)c1ccc(OCC(=O)NNC(=O)CC(=O)OC)cc1
InChIInChI=1S/C16H22N2O5/c1-4-11(2)12-5-7-13(8-6-12)23-10-15(20)18-17-14(19)9-16(21)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20)
InChIKeyOXNNZMRNOOJWJY-UHFFFAOYSA-N
XLogP1.29
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butan-2-ylphenoxy)propan-2-one
CID 59101826
dimethyl 5-[[2-[4-[(2S)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017629
N'-[2-(4-butan-2-ylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 2965045
dimethyl 5-[[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]amino]benzene-1,3-dicarboxylate
CID 1017628
(2S)-N'-[2-[4-[(2R)-butan-2-yl]phenoxy]acetyl]-2-(4-ethylphenoxy)propanehydrazide
CID 9238209
N'-[2-(4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 2965039
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethoxyphenyl)acetamide
CID 969414
methyl 2-[(4-butan-2-ylphenoxy)methyl]prop-2-enoate
CID 22894436
methyl 4-[[2-(4-butan-2-ylphenoxy)acetyl]amino]benzoate
CID 4959303
(E)-N'-[2-(4-butan-2-ylphenoxy)acetyl]-3-(3,4-dimethoxyphenyl)prop-2-enehydrazide
CID 6231656
2-[4-[(2R)-butan-2-yl]phenoxy]-N-(4-iodophenyl)acetamide
CID 1336727
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(2,6-diethylphenyl)acetamide
CID 7643309

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate (CID 43886949) is methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate is CCC(C)c1ccc(OCC(=O)NNC(=O)CC(=O)OC)cc1.
What is the InChIKey of methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
The InChIKey is OXNNZMRNOOJWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-11(2)12-5-7-13(8-6-12)23-10-15(20)18-17-14(19)9-16(21)22-3/h5-8,11H,4,9-10H2,1-3H3,(H,17,19)(H,18,20).
What are the key properties of methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate?
methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate has a molecular weight of 322.36 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[2-(4-butan-2-ylphenoxy)acetyl]hydrazinyl]-3-oxopropanoate is sourced from PubChem (CID 43886949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).