2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate

C18H23NO6 — CID 66598932

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H23NO6/c1-13(2)18(23)25-12-11-24-17(22)8-7-16(21)19-10-9-14-3-5-15(20)6-4-14/h3-6,20H,1,7-12H2,2H3,(H,19,21)
InChIKeyWWGKJGLNHUKGOF-UHFFFAOYSA-N
MW349.38 g/mol
LogP1.49
Rot. Bonds10

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate

2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate (PubChem CID 66598932) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
PubChem CID66598932
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC(=O)NCCc1ccc(O)cc1
InChIInChI=1S/C18H23NO6/c1-13(2)18(23)25-12-11-24-17(22)8-7-16(21)19-10-9-14-3-5-15(20)6-4-14/h3-6,20H,1,7-12H2,2H3,(H,19,21)
InChIKeyWWGKJGLNHUKGOF-UHFFFAOYSA-N
XLogP1.49
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 51.49
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'}

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Related Compounds

2-[3-(3,4-dihydroxyphenyl)propanoylamino]ethyl 2-methylprop-2-enoate
CID 170552247
3-phenylpropyl 4-oxo-4-(2-phenylethylamino)butanoate
CID 4934229
N-[2-(4-hydroxyphenyl)ethyl]hexanamide
CID 21446637
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
6-amino-N-[2-(4-hydroxyphenyl)ethyl]-4,4-dimethylhexanamide
CID 65292067
N-[2-(4-ethoxyphenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 174483925
N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602898
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
3-phenylpropyl 4-oxo-4-[3-[[4-oxo-4-(3-phenylpropoxy)butanoyl]amino]propylamino]butanoate
CID 4935321
N-[4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutyl]docosanamide
CID 59789165
N-(6-aminohexyl)-N'-[2-(4-hydroxyphenyl)ethyl]dodecanediamide
CID 56967020

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate (CID 66598932) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate is C=C(C)C(=O)OCCOC(=O)CCC(=O)NCCc1ccc(O)cc1.
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate?
The InChIKey is WWGKJGLNHUKGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO6/c1-13(2)18(23)25-12-11-24-17(22)8-7-16(21)19-10-9-14-3-5-15(20)6-4-14/h3-6,20H,1,7-12H2,2H3,(H,19,21).
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate?
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate has a molecular weight of 349.38 g/mol, XLogP of 1.49, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(4-hydroxyphenyl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 66598932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).