1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone

C24H25N2O3+ — CID 71557362

IUPAC1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccn(C3CCc4cc5c(cc43)OCC5)c2C)cc1
InChIInChI=1S/C24H25N2O3/c1-16-25(15-23(27)17-3-6-20(28-2)7-4-17)10-11-26(16)22-8-5-18-13-19-9-12-29-24(19)14-21(18)22/h3-4,6-7,10-11,13-14,22H,5,8-9,12,15H2,1-2H3/q+1
InChIKeyNXCDXONYUHYULX-UHFFFAOYSA-N
MW389.48 g/mol
LogP3.45
Rot. Bonds5

About 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone

1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone (PubChem CID 71557362) has the molecular formula C24H25N2O3+ and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone
PubChem CID71557362
Molecular FormulaC24H25N2O3+
Molecular Weight389.48 g/mol
Exact Mass389.19
IUPAC Name1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone
SMILESCOc1ccc(C(=O)C[n+]2ccn(C3CCc4cc5c(cc43)OCC5)c2C)cc1
InChIInChI=1S/C24H25N2O3/c1-16-25(15-23(27)17-3-6-20(28-2)7-4-17)10-11-26(16)22-8-5-18-13-19-9-12-29-24(19)14-21(18)22/h3-4,6-7,10-11,13-14,22H,5,8-9,12,15H2,1-2H3/q+1
InChIKeyNXCDXONYUHYULX-UHFFFAOYSA-N
XLogP3.45
TPSA44.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone (CID 71557362) is 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone is COc1ccc(C(=O)C[n+]2ccn(C3CCc4cc5c(cc43)OCC5)c2C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone?
The InChIKey is NXCDXONYUHYULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2O3/c1-16-25(15-23(27)17-3-6-20(28-2)7-4-17)10-11-26(16)22-8-5-18-13-19-9-12-29-24(19)14-21(18)22/h3-4,6-7,10-11,13-14,22H,5,8-9,12,15H2,1-2H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone?
1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone has a molecular weight of 389.48 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-[2-methyl-3-(3,5,6,7-tetrahydro-2H-cyclopenta[f][1]benzofuran-7-yl)imidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 71557362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).