3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium

C19H28NO4+ — CID 3756799

IUPAC3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium
SMILESCCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1
InChIInChI=1S/C19H28NO4/c1-6-22-13-15-7-8-17-16(11-15)12-18(24-17)19(21)23-14(2)9-10-20(3,4)5/h7-8,11-12,14H,6,9-10,13H2,1-5H3/q+1
InChIKeyCDVWYKIUVSUIMU-UHFFFAOYSA-N
MW334.44 g/mol
LogP3.61
Rot. Bonds8

About 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium

3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium (PubChem CID 3756799) has the molecular formula C19H28NO4+ and a molecular weight of 334.44 g/mol. Its IUPAC name is 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium.

Molecular Properties

Compound Name3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium
PubChem CID3756799
Molecular FormulaC19H28NO4+
Molecular Weight334.44 g/mol
Exact Mass334.20
IUPAC Name3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium
SMILESCCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1
InChIInChI=1S/C19H28NO4/c1-6-22-13-15-7-8-17-16(11-15)12-18(24-17)19(21)23-14(2)9-10-20(3,4)5/h7-8,11-12,14H,6,9-10,13H2,1-5H3/q+1
InChIKeyCDVWYKIUVSUIMU-UHFFFAOYSA-N
XLogP3.61
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[5-(butoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium iodide
CID 44655948
2-(diethylamino)ethyl 5-(ethoxymethyl)-1-benzofuran-2-carboxylate
CID 3145406
4-hydroxybutan-2-yl 1-benzofuran-2-carboxylate
CID 91575458
dimethyl-[(3S)-3-(5-methyl-1-benzofuran-2-carbonyl)oxybutyl]azanium
CID 7033522
methyl 5-ethyl-1-benzofuran-2-carboxylate
CID 121014658
5-(butoxymethyl)-1-benzofuran-2-carboxylic acid
CID 65293465
ethyl 5-(diethoxyphosphorylmethyl)-1-benzofuran-2-carboxylate
CID 58572810
[4-(diethylamino)-3-methylbutan-2-yl] 5-methyl-1-benzofuran-2-carboxylate
CID 45067897
5-(1,1,1-trifluoropropan-2-yloxymethyl)-1-benzofuran-2-carboxylic acid
CID 66277778
tert-butyl 5-(bromomethyl)-1-benzofuran-2-carboxylate
CID 22102062
ethyl 5-acetamido-1-benzofuran-2-carboxylate
CID 155578691
ethyl 5-carbamimidoyl-1-benzofuran-2-carboxylate;hydrochloride
CID 18919516

Frequently Asked Questions

What is the IUPAC name of 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium?
The IUPAC name of 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium (CID 3756799) is 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium.
What is the SMILES notation for 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium?
The canonical SMILES for 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium is CCOCc1ccc2oc(C(=O)OC(C)CC[N+](C)(C)C)cc2c1.
What is the InChIKey of 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium?
The InChIKey is CDVWYKIUVSUIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28NO4/c1-6-22-13-15-7-8-17-16(11-15)12-18(24-17)19(21)23-14(2)9-10-20(3,4)5/h7-8,11-12,14H,6,9-10,13H2,1-5H3/q+1.
What are the key properties of 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium?
3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium has a molecular weight of 334.44 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(ethoxymethyl)-1-benzofuran-2-carbonyl]oxybutyl-trimethylazanium is sourced from PubChem (CID 3756799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).