ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid

C21H18NO4P — CID 54016592

IUPACethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid
SMILESCCOP(=O)(O)c1ccc(-c2cc3ccccc3c3ccccc23)[nH]c1=O
InChIInChI=1S/C21H18NO4P/c1-2-26-27(24,25)20-12-11-19(22-21(20)23)18-13-14-7-3-4-8-15(14)16-9-5-6-10-17(16)18/h3-13H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyKWAQXDVMDZCOBV-UHFFFAOYSA-N
MW379.35 g/mol
LogP4.20
Rot. Bonds4

About ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid

ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid (PubChem CID 54016592) has the molecular formula C21H18NO4P and a molecular weight of 379.35 g/mol. Its IUPAC name is ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid.

Molecular Properties

Compound Nameethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid
PubChem CID54016592
Molecular FormulaC21H18NO4P
Molecular Weight379.35 g/mol
Exact Mass379.10
IUPAC Nameethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid
SMILESCCOP(=O)(O)c1ccc(-c2cc3ccccc3c3ccccc23)[nH]c1=O
InChIInChI=1S/C21H18NO4P/c1-2-26-27(24,25)20-12-11-19(22-21(20)23)18-13-14-7-3-4-8-15(14)16-9-5-6-10-17(16)18/h3-13H,2H2,1H3,(H,22,23)(H,24,25)
InChIKeyKWAQXDVMDZCOBV-UHFFFAOYSA-N
XLogP4.20
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid?
The IUPAC name of ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid (CID 54016592) is ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid.
What is the SMILES notation for ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid?
The canonical SMILES for ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid is CCOP(=O)(O)c1ccc(-c2cc3ccccc3c3ccccc23)[nH]c1=O.
What is the InChIKey of ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid?
The InChIKey is KWAQXDVMDZCOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18NO4P/c1-2-26-27(24,25)20-12-11-19(22-21(20)23)18-13-14-7-3-4-8-15(14)16-9-5-6-10-17(16)18/h3-13H,2H2,1H3,(H,22,23)(H,24,25).
What are the key properties of ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid?
ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid has a molecular weight of 379.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-(2-oxo-6-phenanthren-9-yl-1H-pyridin-3-yl)phosphinic acid is sourced from PubChem (CID 54016592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).