2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol

C23H25O5P — CID 87175528

IUPAC2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol
SMILESCCOP(=O)(Cc1ccc2cc(OCCO)c3cccc4ccc1c2c43)OCC
InChIInChI=1S/C23H25O5P/c1-3-27-29(25,28-4-2)15-18-9-8-17-14-21(26-13-12-24)20-7-5-6-16-10-11-19(18)23(17)22(16)20/h5-11,14,24H,3-4,12-13,15H2,1-2H3
InChIKeyDFGXCTISQDOYNF-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.72
Rot. Bonds9

About 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol

2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol (PubChem CID 87175528) has the molecular formula C23H25O5P and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol.

Molecular Properties

Compound Name2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol
PubChem CID87175528
Molecular FormulaC23H25O5P
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol
SMILESCCOP(=O)(Cc1ccc2cc(OCCO)c3cccc4ccc1c2c43)OCC
InChIInChI=1S/C23H25O5P/c1-3-27-29(25,28-4-2)15-18-9-8-17-14-21(26-13-12-24)20-7-5-6-16-10-11-19(18)23(17)22(16)20/h5-11,14,24H,3-4,12-13,15H2,1-2H3
InChIKeyDFGXCTISQDOYNF-UHFFFAOYSA-N
XLogP5.72
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol?
The IUPAC name of 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol (CID 87175528) is 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol.
What is the SMILES notation for 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol?
The canonical SMILES for 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol is CCOP(=O)(Cc1ccc2cc(OCCO)c3cccc4ccc1c2c43)OCC.
What is the InChIKey of 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol?
The InChIKey is DFGXCTISQDOYNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25O5P/c1-3-27-29(25,28-4-2)15-18-9-8-17-14-21(26-13-12-24)20-7-5-6-16-10-11-19(18)23(17)22(16)20/h5-11,14,24H,3-4,12-13,15H2,1-2H3.
What are the key properties of 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol?
2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol has a molecular weight of 412.42 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(diethoxyphosphorylmethyl)pyren-4-yl]oxyethanol is sourced from PubChem (CID 87175528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).