[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

C20H25ClNO2+ — CID 69263887

IUPAC[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(OC)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C20H25ClNO2/c1-5-22(3,6-2)19-12-14-11-15(23-4)13-17(20(14)24-19)16-9-7-8-10-18(16)21/h7-11,13,19H,5-6,12H2,1-4H3/q+1
InChIKeyLPDXIQUJZYAOGL-UHFFFAOYSA-N
MW346.88 g/mol
LogP4.76
Rot. Bonds5

About [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium

[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (PubChem CID 69263887) has the molecular formula C20H25ClNO2+ and a molecular weight of 346.88 g/mol. Its IUPAC name is [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.

Molecular Properties

Compound Name[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
PubChem CID69263887
Molecular FormulaC20H25ClNO2+
Molecular Weight346.88 g/mol
Exact Mass346.16
IUPAC Name[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1Cc2cc(OC)cc(-c3ccccc3Cl)c2O1
InChIInChI=1S/C20H25ClNO2/c1-5-22(3,6-2)19-12-14-11-15(23-4)13-17(20(14)24-19)16-9-7-8-10-18(16)21/h7-11,13,19H,5-6,12H2,1-4H3/q+1
InChIKeyLPDXIQUJZYAOGL-UHFFFAOYSA-N
XLogP4.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.88
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The IUPAC name of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium (CID 69263887) is [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium.
What is the SMILES notation for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The canonical SMILES for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is CC[N+](C)(CC)C1Cc2cc(OC)cc(-c3ccccc3Cl)c2O1.
What is the InChIKey of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
The InChIKey is LPDXIQUJZYAOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClNO2/c1-5-22(3,6-2)19-12-14-11-15(23-4)13-17(20(14)24-19)16-9-7-8-10-18(16)21/h7-11,13,19H,5-6,12H2,1-4H3/q+1.
What are the key properties of [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium?
[7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium has a molecular weight of 346.88 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-chlorophenyl)-5-methoxy-2,3-dihydro-1-benzofuran-2-yl]-diethyl-methylazanium is sourced from PubChem (CID 69263887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).