5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C21H19O4P — CID 139891932

IUPAC5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cccc(OP2(=O)Oc3ccccc3C(C)c3ccccc3O2)c1
InChIInChI=1S/C21H19O4P/c1-15-8-7-9-17(14-15)23-26(22)24-20-12-5-3-10-18(20)16(2)19-11-4-6-13-21(19)25-26/h3-14,16H,1-2H3
InChIKeyQQXYSEHHLJXIEA-UHFFFAOYSA-N
MW366.35 g/mol
LogP6.11
Rot. Bonds2

About 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 139891932) has the molecular formula C21H19O4P and a molecular weight of 366.35 g/mol. Its IUPAC name is 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID139891932
Molecular FormulaC21H19O4P
Molecular Weight366.35 g/mol
Exact Mass366.10
IUPAC Name5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cccc(OP2(=O)Oc3ccccc3C(C)c3ccccc3O2)c1
InChIInChI=1S/C21H19O4P/c1-15-8-7-9-17(14-15)23-26(22)24-20-12-5-3-10-18(20)16(2)19-11-4-6-13-21(19)25-26/h3-14,16H,1-2H3
InChIKeyQQXYSEHHLJXIEA-UHFFFAOYSA-N
XLogP6.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.35
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 139891932) is 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cccc(OP2(=O)Oc3ccccc3C(C)c3ccccc3O2)c1.
What is the InChIKey of 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is QQXYSEHHLJXIEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19O4P/c1-15-8-7-9-17(14-15)23-26(22)24-20-12-5-3-10-18(20)16(2)19-11-4-6-13-21(19)25-26/h3-14,16H,1-2H3.
What are the key properties of 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 366.35 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 139891932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).