2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride

C22H24ClNO4 — CID 141454761

IUPAC2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-4-23-13-11-19(12-14-23)6-5-18-7-9-20(10-8-18)22(25)27-16-15-26-21(24)17(2)3;/h5-14H,2,4,15-16H2,1,3H3;1H/q+1;/p-1
InChIKeyLFUXVHOAUOKDEB-UHFFFAOYSA-M
MW401.89 g/mol
LogP0.44
Rot. Bonds8

About 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride

2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride (PubChem CID 141454761) has the molecular formula C22H24ClNO4 and a molecular weight of 401.89 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride.

Molecular Properties

Compound Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
PubChem CID141454761
Molecular FormulaC22H24ClNO4
Molecular Weight401.89 g/mol
Exact Mass401.14
IUPAC Name2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride
SMILESC=C(C)C(=O)OCCOC(=O)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[Cl-]
InChIInChI=1S/C22H24NO4.ClH/c1-4-23-13-11-19(12-14-23)6-5-18-7-9-20(10-8-18)22(25)27-16-15-26-21(24)17(2)3;/h5-14H,2,4,15-16H2,1,3H3;1H/q+1;/p-1
InChIKeyLFUXVHOAUOKDEB-UHFFFAOYSA-M
XLogP0.44
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
[4-(1-ethylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl 2-methylprop-2-enoate
CID 18683036
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
2-(2-methylprop-2-enoyloxy)ethyl 3,5-diaminobenzoate
CID 2306460
butyl 4-(2-methylprop-2-enoyloxymethyl)benzoate
CID 70370086
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride?
The IUPAC name of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride (CID 141454761) is 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride.
What is the SMILES notation for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride?
The canonical SMILES for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride is C=C(C)C(=O)OCCOC(=O)c1ccc(C=Cc2cc[n+](CC)cc2)cc1.[Cl-].
What is the InChIKey of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride?
The InChIKey is LFUXVHOAUOKDEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24NO4.ClH/c1-4-23-13-11-19(12-14-23)6-5-18-7-9-20(10-8-18)22(25)27-16-15-26-21(24)17(2)3;/h5-14H,2,4,15-16H2,1,3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride?
2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride has a molecular weight of 401.89 g/mol, XLogP of 0.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoyloxy)ethyl 4-[2-(1-ethylpyridin-1-ium-4-yl)ethenyl]benzoate chloride is sourced from PubChem (CID 141454761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).