dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate

C25H32NO8P — CID 89345133

IUPACdibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1cccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc12
InChIInChI=1S/C25H32NO8P/c1-3-5-12-31-35(29,32-13-6-4-2)34-21-9-7-8-19-24(28)23-20(27)16-18(17-22(23)33-25(19)21)26-10-14-30-15-11-26/h7-9,16-17,27H,3-6,10-15H2,1-2H3
InChIKeyKBOUEYOQBLJEME-UHFFFAOYSA-N
MW505.50 g/mol
LogP5.61
Rot. Bonds11

About dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate

dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate (PubChem CID 89345133) has the molecular formula C25H32NO8P and a molecular weight of 505.50 g/mol. Its IUPAC name is dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate.

Molecular Properties

Compound Namedibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate
PubChem CID89345133
Molecular FormulaC25H32NO8P
Molecular Weight505.50 g/mol
Exact Mass505.19
IUPAC Namedibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate
SMILESCCCCOP(=O)(OCCCC)Oc1cccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc12
InChIInChI=1S/C25H32NO8P/c1-3-5-12-31-35(29,32-13-6-4-2)34-21-9-7-8-19-24(28)23-20(27)16-18(17-22(23)33-25(19)21)26-10-14-30-15-11-26/h7-9,16-17,27H,3-6,10-15H2,1-2H3
InChIKeyKBOUEYOQBLJEME-UHFFFAOYSA-N
XLogP5.61
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate?
The IUPAC name of dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate (CID 89345133) is dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate.
What is the SMILES notation for dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate?
The canonical SMILES for dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate is CCCCOP(=O)(OCCCC)Oc1cccc2c(=O)c3c(O)cc(N4CCOCC4)cc3oc12.
What is the InChIKey of dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate?
The InChIKey is KBOUEYOQBLJEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32NO8P/c1-3-5-12-31-35(29,32-13-6-4-2)34-21-9-7-8-19-24(28)23-20(27)16-18(17-22(23)33-25(19)21)26-10-14-30-15-11-26/h7-9,16-17,27H,3-6,10-15H2,1-2H3.
What are the key properties of dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate?
dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate has a molecular weight of 505.50 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl (8-hydroxy-6-morpholin-4-yl-9-oxoxanthen-4-yl) phosphate is sourced from PubChem (CID 89345133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).