3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol

C16H14ClO4P — CID 101373983

IUPAC3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
SMILESCCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClO4P/c1-2-20-22(19)16(11-7-9-12(17)10-8-11)15(18)13-5-3-4-6-14(13)21-22/h3-10,18H,2H2,1H3
InChIKeyFQVKPJYIJROIIJ-UHFFFAOYSA-N
MW336.71 g/mol
LogP5.35
Rot. Bonds3

About 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol

3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol (PubChem CID 101373983) has the molecular formula C16H14ClO4P and a molecular weight of 336.71 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
PubChem CID101373983
Molecular FormulaC16H14ClO4P
Molecular Weight336.71 g/mol
Exact Mass336.03
IUPAC Name3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
SMILESCCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(Cl)cc1
InChIInChI=1S/C16H14ClO4P/c1-2-20-22(19)16(11-7-9-12(17)10-8-11)15(18)13-5-3-4-6-14(13)21-22/h3-10,18H,2H2,1H3
InChIKeyFQVKPJYIJROIIJ-UHFFFAOYSA-N
XLogP5.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.71
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The IUPAC name of 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol (CID 101373983) is 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol.
What is the SMILES notation for 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The canonical SMILES for 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol is CCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The InChIKey is FQVKPJYIJROIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClO4P/c1-2-20-22(19)16(11-7-9-12(17)10-8-11)15(18)13-5-3-4-6-14(13)21-22/h3-10,18H,2H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol has a molecular weight of 336.71 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol is sourced from PubChem (CID 101373983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).