[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate

C22H28NO6P — CID 123740473

IUPAC[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOP(Cc1ccc(-c2ccccc2)cn1)OCOC(=O)C(C)C
InChIInChI=1S/C22H28NO6P/c1-16(2)21(24)26-14-28-30(29-15-27-22(25)17(3)4)13-20-11-10-19(12-23-20)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyUZXMNLMUEIHUPF-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.91
Rot. Bonds11

About [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate

[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate (PubChem CID 123740473) has the molecular formula C22H28NO6P and a molecular weight of 433.44 g/mol. Its IUPAC name is [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate
PubChem CID123740473
Molecular FormulaC22H28NO6P
Molecular Weight433.44 g/mol
Exact Mass433.17
IUPAC Name[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate
SMILESCC(C)C(=O)OCOP(Cc1ccc(-c2ccccc2)cn1)OCOC(=O)C(C)C
InChIInChI=1S/C22H28NO6P/c1-16(2)21(24)26-14-28-30(29-15-27-22(25)17(3)4)13-20-11-10-19(12-23-20)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3
InChIKeyUZXMNLMUEIHUPF-UHFFFAOYSA-N
XLogP4.91
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate?
The IUPAC name of [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate (CID 123740473) is [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate.
What is the SMILES notation for [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate?
The canonical SMILES for [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate is CC(C)C(=O)OCOP(Cc1ccc(-c2ccccc2)cn1)OCOC(=O)C(C)C.
What is the InChIKey of [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate?
The InChIKey is UZXMNLMUEIHUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO6P/c1-16(2)21(24)26-14-28-30(29-15-27-22(25)17(3)4)13-20-11-10-19(12-23-20)18-8-6-5-7-9-18/h5-12,16-17H,13-15H2,1-4H3.
What are the key properties of [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate?
[2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate has a molecular weight of 433.44 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylpropanoyloxymethoxy-[(5-phenyl-2-pyridinyl)methyl]phosphanyl]oxymethyl 2-methylpropanoate is sourced from PubChem (CID 123740473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).