[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate

C16H19O5P — CID 90019915

IUPAC[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate
SMILESCCOP1(=O)C=C(c2ccc(C)cc2)C=C(COC(C)=O)O1
InChIInChI=1S/C16H19O5P/c1-4-20-22(18)11-15(14-7-5-12(2)6-8-14)9-16(21-22)10-19-13(3)17/h5-9,11H,4,10H2,1-3H3
InChIKeyWKBJPTUREWMBFV-UHFFFAOYSA-N
MW322.30 g/mol
LogP4.04
Rot. Bonds5

About [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate

[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate (PubChem CID 90019915) has the molecular formula C16H19O5P and a molecular weight of 322.30 g/mol. Its IUPAC name is [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate.

Molecular Properties

Compound Name[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate
PubChem CID90019915
Molecular FormulaC16H19O5P
Molecular Weight322.30 g/mol
Exact Mass322.10
IUPAC Name[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate
SMILESCCOP1(=O)C=C(c2ccc(C)cc2)C=C(COC(C)=O)O1
InChIInChI=1S/C16H19O5P/c1-4-20-22(18)11-15(14-7-5-12(2)6-8-14)9-16(21-22)10-19-13(3)17/h5-9,11H,4,10H2,1-3H3
InChIKeyWKBJPTUREWMBFV-UHFFFAOYSA-N
XLogP4.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.30
LogP ≤ 54.04
H-Bond Donors ≤ 50
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-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate?
The IUPAC name of [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate (CID 90019915) is [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate.
What is the SMILES notation for [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate?
The canonical SMILES for [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate is CCOP1(=O)C=C(c2ccc(C)cc2)C=C(COC(C)=O)O1.
What is the InChIKey of [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate?
The InChIKey is WKBJPTUREWMBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19O5P/c1-4-20-22(18)11-15(14-7-5-12(2)6-8-14)9-16(21-22)10-19-13(3)17/h5-9,11H,4,10H2,1-3H3.
What are the key properties of [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate?
[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate has a molecular weight of 322.30 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate is sourced from PubChem (CID 90019915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).