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

C17H17O4P — CID 101373984

IUPAC2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
SMILESCCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(C)cc1
InChIInChI=1S/C17H17O4P/c1-3-20-22(19)17(13-10-8-12(2)9-11-13)16(18)14-6-4-5-7-15(14)21-22/h4-11,18H,3H2,1-2H3
InChIKeyWKEOZVHJLUIQOP-UHFFFAOYSA-N
MW316.29 g/mol
LogP5.00
Rot. Bonds3

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

2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol (PubChem CID 101373984) has the molecular formula C17H17O4P and a molecular weight of 316.29 g/mol. Its IUPAC name is 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol.

Molecular Properties

Compound Name2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
PubChem CID101373984
Molecular FormulaC17H17O4P
Molecular Weight316.29 g/mol
Exact Mass316.09
IUPAC Name2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
SMILESCCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(C)cc1
InChIInChI=1S/C17H17O4P/c1-3-20-22(19)17(13-10-8-12(2)9-11-13)16(18)14-6-4-5-7-15(14)21-22/h4-11,18H,3H2,1-2H3
InChIKeyWKEOZVHJLUIQOP-UHFFFAOYSA-N
XLogP5.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.29
LogP ≤ 55.00
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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Related Compounds

3-(4-chlorophenyl)-2-ethoxy-2-oxo-1,2λ5-benzoxaphosphinin-4-ol
CID 101373983
6-ethoxy-3-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 90467370
1-ethoxy-3,7-dimethyl-4-phenyl-2,1λ5-benzoxaphosphinine 1-oxide
CID 118537026
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
2-(1-ethoxyethyl)-1,3,2lambda5-benzodioxaphosphole 2-oxide
CID 13270396
6-[(4-methylphenyl)methyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 23594102
[2-ethoxy-4-(4-methylphenyl)-2-oxo-1,2λ5-oxaphosphinin-6-yl]methyl acetate
CID 90019915
ethyl 2-(2-oxo-1,3,2lambda5-benzodioxaphosphol-2-yl)acetate
CID 15584654
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
6-methylbenzo[d][1,3,2]benzodioxaphosphepine 6-oxide
CID 90446218
3,4-dibutyl-1-ethoxy-2,1λ5-benzoxaphosphinine 1-oxide
CID 118537009
6,7-didecoxybenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 176906513

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The IUPAC name of 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol (CID 101373984) is 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol.
What is the SMILES notation for 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The canonical SMILES for 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol is CCOP1(=O)Oc2ccccc2C(O)=C1c1ccc(C)cc1.
What is the InChIKey of 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
The InChIKey is WKEOZVHJLUIQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17O4P/c1-3-20-22(19)17(13-10-8-12(2)9-11-13)16(18)14-6-4-5-7-15(14)21-22/h4-11,18H,3H2,1-2H3.
What are the key properties of 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol?
2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol has a molecular weight of 316.29 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(4-methylphenyl)-2-oxo-1,2λ5-benzoxaphosphinin-4-ol is sourced from PubChem (CID 101373984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).