1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one

C22H19N2O2+ — CID 3629054

IUPAC1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1
InChIInChI=1S/C22H19N2O2/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24/h3-15H,1-2H3/q+1
InChIKeyUHXJCGZTQUXENX-UHFFFAOYSA-N
MW343.41 g/mol
LogP4.13
Rot. Bonds4

About 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one

1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one (PubChem CID 3629054) has the molecular formula C22H19N2O2+ and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one
PubChem CID3629054
Molecular FormulaC22H19N2O2+
Molecular Weight343.41 g/mol
Exact Mass343.14
IUPAC Name1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one
SMILESCOc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1
InChIInChI=1S/C22H19N2O2/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24/h3-15H,1-2H3/q+1
InChIKeyUHXJCGZTQUXENX-UHFFFAOYSA-N
XLogP4.13
TPSA43.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'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-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one?
The IUPAC name of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one (CID 3629054) is 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one?
The canonical SMILES for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one is COc1ccc(C(=O)C(C)[n+]2cccc3ccc4cccnc4c32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one?
The InChIKey is UHXJCGZTQUXENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O2/c1-15(22(25)18-9-11-19(26-2)12-10-18)24-14-4-6-17-8-7-16-5-3-13-23-20(16)21(17)24/h3-15H,1-2H3/q+1.
What are the key properties of 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one?
1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one has a molecular weight of 343.41 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-2-(1,10-phenanthrolin-1-ium-1-yl)propan-1-one is sourced from PubChem (CID 3629054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).