[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate

C17H21N2O3+ — CID 102354005

IUPAC[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(OCCn2cc[n+](C)c2)cc1
InChIInChI=1S/C17H21N2O3/c1-14(2)17(20)22-12-15-4-6-16(7-5-15)21-11-10-19-9-8-18(3)13-19/h4-9,13H,1,10-12H2,2-3H3/q+1
InChIKeyPNEYXFBKBSTGQU-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.01
Rot. Bonds7

About [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate

[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate (PubChem CID 102354005) has the molecular formula C17H21N2O3+ and a molecular weight of 301.37 g/mol. Its IUPAC name is [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
PubChem CID102354005
Molecular FormulaC17H21N2O3+
Molecular Weight301.37 g/mol
Exact Mass301.15
IUPAC Name[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1ccc(OCCn2cc[n+](C)c2)cc1
InChIInChI=1S/C17H21N2O3/c1-14(2)17(20)22-12-15-4-6-16(7-5-15)21-11-10-19-9-8-18(3)13-19/h4-9,13H,1,10-12H2,2-3H3/q+1
InChIKeyPNEYXFBKBSTGQU-UHFFFAOYSA-N
XLogP2.01
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[4-(2-butoxyethoxy)phenyl]methyl 2-methylprop-2-enoate
CID 70189318
2-(3-methylimidazol-3-ium-1-yl)ethyl acetate
CID 154725832
[4-(2-methylprop-2-enoyloxymethoxy)phenyl] 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 22976565
[4-[3-[4-(2-aminoprop-2-enoyloxymethyl)phenoxy]propoxy]phenyl]methyl 2-aminoprop-2-enoate
CID 163517892
bis[(4-butoxyphenyl)methyl] oxalate
CID 23367588
[6-(2-methylprop-2-enoyloxymethyl)naphthalen-2-yl]methyl 2-methylprop-2-enoate
CID 14047796
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086
(4-methoxyphenyl)methanol;2-O-[(4-methoxyphenyl)methyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] oxalate
CID 67777483
[4-(2-hydroxyethyl)phenyl]methyl 2-methylprop-2-enoate
CID 139641232
1-ethyl-3-methylimidazol-3-ium;3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 175840300
(4-benzoylphenyl)methyl 2-methylprop-2-enoate
CID 140797450
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate (CID 102354005) is [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1ccc(OCCn2cc[n+](C)c2)cc1.
What is the InChIKey of [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is PNEYXFBKBSTGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N2O3/c1-14(2)17(20)22-12-15-4-6-16(7-5-15)21-11-10-19-9-8-18(3)13-19/h4-9,13H,1,10-12H2,2-3H3/q+1.
What are the key properties of [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate?
[4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 301.37 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-methylimidazol-3-ium-1-yl)ethoxy]phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 102354005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).