2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide

C21H23O4P — CID 118536941

IUPAC2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide
SMILESCCOP1(=O)OC(c2ccc(C)cc2)=C(c2ccc(OC)cc2)C=C1C
InChIInChI=1S/C21H23O4P/c1-5-24-26(22)16(3)14-20(17-10-12-19(23-4)13-11-17)21(25-26)18-8-6-15(2)7-9-18/h6-14H,5H2,1-4H3
InChIKeyYBGHODPMUACGNQ-UHFFFAOYSA-N
MW370.39 g/mol
LogP6.04
Rot. Bonds5

About 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide

2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide (PubChem CID 118536941) has the molecular formula C21H23O4P and a molecular weight of 370.39 g/mol. Its IUPAC name is 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide.

Molecular Properties

Compound Name2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide
PubChem CID118536941
Molecular FormulaC21H23O4P
Molecular Weight370.39 g/mol
Exact Mass370.13
IUPAC Name2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide
SMILESCCOP1(=O)OC(c2ccc(C)cc2)=C(c2ccc(OC)cc2)C=C1C
InChIInChI=1S/C21H23O4P/c1-5-24-26(22)16(3)14-20(17-10-12-19(23-4)13-11-17)21(25-26)18-8-6-15(2)7-9-18/h6-14H,5H2,1-4H3
InChIKeyYBGHODPMUACGNQ-UHFFFAOYSA-N
XLogP6.04
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.39
LogP ≤ 56.04
H-Bond Donors ≤ 50
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 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide?
The IUPAC name of 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide (CID 118536941) is 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide.
What is the SMILES notation for 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide?
The canonical SMILES for 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide is CCOP1(=O)OC(c2ccc(C)cc2)=C(c2ccc(OC)cc2)C=C1C.
What is the InChIKey of 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide?
The InChIKey is YBGHODPMUACGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23O4P/c1-5-24-26(22)16(3)14-20(17-10-12-19(23-4)13-11-17)21(25-26)18-8-6-15(2)7-9-18/h6-14H,5H2,1-4H3.
What are the key properties of 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide?
2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide has a molecular weight of 370.39 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(4-methoxyphenyl)-3-methyl-6-(4-methylphenyl)-1,2λ5-oxaphosphinine 2-oxide is sourced from PubChem (CID 118536941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).