[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate

C21H22NO5P — CID 142729046

IUPAC[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate
SMILESCCOc1c(-c2ccccc2OP(=O)(O)Oc2ccccc2)cc(C)nc1C
InChIInChI=1S/C21H22NO5P/c1-4-25-21-16(3)22-15(2)14-19(21)18-12-8-9-13-20(18)27-28(23,24)26-17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyJOWGVEUWWUVULE-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.32
Rot. Bonds7

About [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate

[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate (PubChem CID 142729046) has the molecular formula C21H22NO5P and a molecular weight of 399.38 g/mol. Its IUPAC name is [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate.

Molecular Properties

Compound Name[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate
PubChem CID142729046
Molecular FormulaC21H22NO5P
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC Name[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate
SMILESCCOc1c(-c2ccccc2OP(=O)(O)Oc2ccccc2)cc(C)nc1C
InChIInChI=1S/C21H22NO5P/c1-4-25-21-16(3)22-15(2)14-19(21)18-12-8-9-13-20(18)27-28(23,24)26-17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,23,24)
InChIKeyJOWGVEUWWUVULE-UHFFFAOYSA-N
XLogP5.32
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate?
The IUPAC name of [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate (CID 142729046) is [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate.
What is the SMILES notation for [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate?
The canonical SMILES for [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate is CCOc1c(-c2ccccc2OP(=O)(O)Oc2ccccc2)cc(C)nc1C.
What is the InChIKey of [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate?
The InChIKey is JOWGVEUWWUVULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22NO5P/c1-4-25-21-16(3)22-15(2)14-19(21)18-12-8-9-13-20(18)27-28(23,24)26-17-10-6-5-7-11-17/h5-14H,4H2,1-3H3,(H,23,24).
What are the key properties of [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate?
[2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate has a molecular weight of 399.38 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethoxy-2,6-dimethyl-4-pyridinyl)phenyl] phenyl hydrogen phosphate is sourced from PubChem (CID 142729046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).