[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate

C18H16N2O4 — CID 10969381

IUPAC[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc2ccc3ccc(COC(C)=O)nc3c2n1
InChIInChI=1S/C18H16N2O4/c1-11(21)23-9-15-7-5-13-3-4-14-6-8-16(10-24-12(2)22)20-18(14)17(13)19-15/h3-8H,9-10H2,1-2H3
InChIKeyLQOFFKRTHZGYCQ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.91
Rot. Bonds4

About [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate

[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate (PubChem CID 10969381) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate.

Molecular Properties

Compound Name[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate
PubChem CID10969381
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc2ccc3ccc(COC(C)=O)nc3c2n1
InChIInChI=1S/C18H16N2O4/c1-11(21)23-9-15-7-5-13-3-4-14-6-8-16(10-24-12(2)22)20-18(14)17(13)19-15/h3-8H,9-10H2,1-2H3
InChIKeyLQOFFKRTHZGYCQ-UHFFFAOYSA-N
XLogP2.91
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate?
The IUPAC name of [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate (CID 10969381) is [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate.
What is the SMILES notation for [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate?
The canonical SMILES for [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate is CC(=O)OCc1ccc2ccc3ccc(COC(C)=O)nc3c2n1.
What is the InChIKey of [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate?
The InChIKey is LQOFFKRTHZGYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-11(21)23-9-15-7-5-13-3-4-14-6-8-16(10-24-12(2)22)20-18(14)17(13)19-15/h3-8H,9-10H2,1-2H3.
What are the key properties of [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate?
[9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate has a molecular weight of 324.34 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(acetyloxymethyl)-1,10-phenanthrolin-2-yl]methyl acetate is sourced from PubChem (CID 10969381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).