propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate

C20H28N2O4 — CID 54786846

IUPACpropyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=C2CCCCCCC2)cc1
InChIInChI=1S/C20H28N2O4/c1-2-14-25-20(24)16-10-12-18(13-11-16)26-15-19(23)22-21-17-8-6-4-3-5-7-9-17/h10-13H,2-9,14-15H2,1H3,(H,22,23)
InChIKeyNEALECYTRJGSKS-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.85
Rot. Bonds7

About propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate

propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate (PubChem CID 54786846) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namepropyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate
PubChem CID54786846
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Namepropyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate
SMILESCCCOC(=O)c1ccc(OCC(=O)NN=C2CCCCCCC2)cc1
InChIInChI=1S/C20H28N2O4/c1-2-14-25-20(24)16-10-12-18(13-11-16)26-15-19(23)22-21-17-8-6-4-3-5-7-9-17/h10-13H,2-9,14-15H2,1H3,(H,22,23)
InChIKeyNEALECYTRJGSKS-UHFFFAOYSA-N
XLogP3.85
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate 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

2-(4-butoxyphenoxy)-N-(cyclohexylideneamino)acetamide
CID 4193527
propyl 4-[2-oxo-2-[2-(1-propan-2-ylpiperidin-4-ylidene)hydrazinyl]ethoxy]benzoate
CID 4927526
N-(cycloheptylideneamino)-2-(4-methoxyphenoxy)acetamide
CID 5091509
N-(cyclooctylideneamino)-2-(4-methylphenoxy)acetamide
CID 54786886
propyl 4-[2-[2-(2-methylpropylidene)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927337
propyl 4-[2-oxo-2-[2-(1-phenylpropylidene)hydrazinyl]ethoxy]benzoate
CID 4927468
propyl 4-[[2-(4-ethylphenoxy)acetyl]amino]benzoate
CID 2274683
N-(cyclopentylideneamino)-2-(4-phenylphenoxy)acetamide
CID 4562068
propyl 4-[2-[2-(cyclohexylcarbamoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927767
N-(cyclohexylideneamino)-2-(4-phenylmethoxyphenoxy)acetamide
CID 29154497
N-(cyclohexylideneamino)-4-hexoxybenzamide
CID 4930590
propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
CID 4928350

Frequently Asked Questions

What is the IUPAC name of propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate?
The IUPAC name of propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate (CID 54786846) is propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate.
What is the SMILES notation for propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate?
The canonical SMILES for propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate is CCCOC(=O)c1ccc(OCC(=O)NN=C2CCCCCCC2)cc1.
What is the InChIKey of propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate?
The InChIKey is NEALECYTRJGSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-14-25-20(24)16-10-12-18(13-11-16)26-15-19(23)22-21-17-8-6-4-3-5-7-9-17/h10-13H,2-9,14-15H2,1H3,(H,22,23).
What are the key properties of propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate?
propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate has a molecular weight of 360.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[2-(2-cyclooctylidenehydrazinyl)-2-oxoethoxy]benzoate is sourced from PubChem (CID 54786846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).