ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate

C18H28N2O4 — CID 59015968

IUPACethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCCCC(=O)NN)cc1
InChIInChI=1S/C18H28N2O4/c1-4-23-17(22)18(2,3)24-15-12-10-14(11-13-15)8-6-5-7-9-16(21)20-19/h10-13H,4-9,19H2,1-3H3,(H,20,21)
InChIKeyOIHDHCCYRHPBPM-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.50
Rot. Bonds10

About ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate

ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate (PubChem CID 59015968) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
PubChem CID59015968
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nameethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc(CCCCCC(=O)NN)cc1
InChIInChI=1S/C18H28N2O4/c1-4-23-17(22)18(2,3)24-15-12-10-14(11-13-15)8-6-5-7-9-16(21)20-19/h10-13H,4-9,19H2,1-3H3,(H,20,21)
InChIKeyOIHDHCCYRHPBPM-UHFFFAOYSA-N
XLogP2.50
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-methoxyphenyl)pentanehydrazide
CID 59015987
ethyl 2-methyl-2-[4-[2-(3-phenylpropylamino)ethyl]phenoxy]propanoate
CID 69099777
ethyl 2-methyl-2-[4-[2-(2-phenylethylamino)ethyl]phenoxy]propanoate
CID 59298851
methyl 1-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]butanoyl]cyclopentane-1-carboxylate
CID 118309769
ethyl 2-[4-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)oxyphenyl]phenoxy]-2-methylpropanoate
CID 3063023
ethyl 2-[4-(2-amino-2-oxoethyl)phenoxy]-2-methylpropanoate
CID 156541205
ethyl 2-(4-butylphenoxy)-2,2-difluoroacetate
CID 113322624
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 10-(4-methoxyphenyl)decanoate
CID 134946560
ethyl 2-[4-(aminomethyl)phenoxy]-2-methylpropanoate;ethyl propanoate
CID 159171684
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;dihydrate
CID 70531737

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate (CID 59015968) is ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc(CCCCCC(=O)NN)cc1.
What is the InChIKey of ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate?
The InChIKey is OIHDHCCYRHPBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-4-23-17(22)18(2,3)24-15-12-10-14(11-13-15)8-6-5-7-9-16(21)20-19/h10-13H,4-9,19H2,1-3H3,(H,20,21).
What are the key properties of ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate?
ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate has a molecular weight of 336.43 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(6-hydrazinyl-6-oxohexyl)phenoxy]-2-methylpropanoate is sourced from PubChem (CID 59015968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).