3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide

C41H46FIN2O5 — CID 67321209

IUPAC3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide
SMILESCC(=O)Oc1cccc(C)c1C.CC(C)(C(=O)OC[N+](C)(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccccc1.[I-]
InChIInChI=1S/C31H34FN2O3.C10H12O2.HI/c1-30(2,25-9-6-5-7-10-25)29(35)36-22-34(3,4)18-8-17-31(26-12-14-27(32)15-13-26)28-16-11-23(20-33)19-24(28)21-37-31;1-7-5-4-6-10(8(7)2)12-9(3)11;/h5-7,9-16,19H,8,17-18,21-22H2,1-4H3;4-6H,1-3H3;1H/q+1;;/p-1
InChIKeyJFCRHJVJAZPZQE-UHFFFAOYSA-M
MW792.73 g/mol
LogP5.04
Rot. Bonds10

About 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide

3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide (PubChem CID 67321209) has the molecular formula C41H46FIN2O5 and a molecular weight of 792.73 g/mol. Its IUPAC name is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide.

Molecular Properties

Compound Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide
PubChem CID67321209
Molecular FormulaC41H46FIN2O5
Molecular Weight792.73 g/mol
Exact Mass792.24
IUPAC Name3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide
SMILESCC(=O)Oc1cccc(C)c1C.CC(C)(C(=O)OC[N+](C)(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccccc1.[I-]
InChIInChI=1S/C31H34FN2O3.C10H12O2.HI/c1-30(2,25-9-6-5-7-10-25)29(35)36-22-34(3,4)18-8-17-31(26-12-14-27(32)15-13-26)28-16-11-23(20-33)19-24(28)21-37-31;1-7-5-4-6-10(8(7)2)12-9(3)11;/h5-7,9-16,19H,8,17-18,21-22H2,1-4H3;4-6H,1-3H3;1H/q+1;;/p-1
InChIKeyJFCRHJVJAZPZQE-UHFFFAOYSA-M
XLogP5.04
TPSA85.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.73
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide?
The IUPAC name of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide (CID 67321209) is 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide.
What is the SMILES notation for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide?
The canonical SMILES for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide is CC(=O)Oc1cccc(C)c1C.CC(C)(C(=O)OC[N+](C)(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21)c1ccccc1.[I-].
What is the InChIKey of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide?
The InChIKey is JFCRHJVJAZPZQE-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H34FN2O3.C10H12O2.HI/c1-30(2,25-9-6-5-7-10-25)29(35)36-22-34(3,4)18-8-17-31(26-12-14-27(32)15-13-26)28-16-11-23(20-33)19-24(28)21-37-31;1-7-5-4-6-10(8(7)2)12-9(3)11;/h5-7,9-16,19H,8,17-18,21-22H2,1-4H3;4-6H,1-3H3;1H/q+1;;/p-1.
What are the key properties of 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide?
3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide has a molecular weight of 792.73 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]propyl-dimethyl-[(2-methyl-2-phenylpropanoyl)oxymethyl]azanium;(2,3-dimethylphenyl) acetate;iodide is sourced from PubChem (CID 67321209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).