[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate

C17H16N2O4 — CID 134939731

IUPAC[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate
SMILESCC(=O)OCC(O)COc1cc2cccnc2c2ncccc12
InChIInChI=1S/C17H16N2O4/c1-11(20)22-9-13(21)10-23-15-8-12-4-2-6-18-16(12)17-14(15)5-3-7-19-17/h2-8,13,21H,9-10H2,1H3
InChIKeyXFFYLWXVUZWOMJ-UHFFFAOYSA-N
MW312.33 g/mol
LogP2.09
Rot. Bonds5

About [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate

[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate (PubChem CID 134939731) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate
PubChem CID134939731
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate
SMILESCC(=O)OCC(O)COc1cc2cccnc2c2ncccc12
InChIInChI=1S/C17H16N2O4/c1-11(20)22-9-13(21)10-23-15-8-12-4-2-6-18-16(12)17-14(15)5-3-7-19-17/h2-8,13,21H,9-10H2,1H3
InChIKeyXFFYLWXVUZWOMJ-UHFFFAOYSA-N
XLogP2.09
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,10-phenanthrolin-5-yloxy)ethanamine
CID 59008923
1-(1,10-phenanthrolin-5-yl)propan-2-one
CID 57096123
8-(1,10-phenanthrolin-5-yloxy)octyl N-(3-trimethoxysilylpropyl)carbamate
CID 155602694
dysprosium;bis(4-hydroxypentan-2-one);bis(1,10-phenanthroline);thulium
CID 157195176
6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
iron;tris(1,10-phenanthrolin-5-amine)
CID 67973166
3-(8-nitroquinolin-5-yl)oxypropane-1,2-diol
CID 116525665
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
2-[2-[2-[2-[4-[2-(1,10-phenanthrolin-5-yloxy)ethyl]phenoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 177488836
1-(N-phenylanilino)-3-quinolin-8-yloxypropan-2-ol
CID 3069813
3-(5-aminoquinolin-8-yl)oxy-2-methylpropanamide
CID 60863326
ethane;[2-hydroxy-3-(2-methylphenoxy)propyl] anthracene-9-carboxylate;(2-hydroxy-3-naphthalen-1-yloxypropyl) anthracene-9-carboxylate;propane
CID 167607842

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate?
The IUPAC name of [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate (CID 134939731) is [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate.
What is the SMILES notation for [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate?
The canonical SMILES for [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate is CC(=O)OCC(O)COc1cc2cccnc2c2ncccc12.
What is the InChIKey of [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate?
The InChIKey is XFFYLWXVUZWOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-11(20)22-9-13(21)10-23-15-8-12-4-2-6-18-16(12)17-14(15)5-3-7-19-17/h2-8,13,21H,9-10H2,1H3.
What are the key properties of [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate?
[2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate has a molecular weight of 312.33 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(1,10-phenanthrolin-5-yloxy)propyl] acetate is sourced from PubChem (CID 134939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).