11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C24H25O4P — CID 139891959

IUPAC11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1ccc(OP2(=O)Oc3c(C)cccc3C(C)c3cccc(C)c3O2)c(C)c1
InChIInChI=1S/C24H25O4P/c1-15-12-13-22(18(4)14-15)26-29(25)27-23-16(2)8-6-10-20(23)19(5)21-11-7-9-17(3)24(21)28-29/h6-14,19H,1-5H3
InChIKeyPRHVJCQBAIIGKF-UHFFFAOYSA-N
MW408.43 g/mol
LogP7.03
Rot. Bonds2

About 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 139891959) has the molecular formula C24H25O4P and a molecular weight of 408.43 g/mol. Its IUPAC name is 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID139891959
Molecular FormulaC24H25O4P
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Name11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1ccc(OP2(=O)Oc3c(C)cccc3C(C)c3cccc(C)c3O2)c(C)c1
InChIInChI=1S/C24H25O4P/c1-15-12-13-22(18(4)14-15)26-29(25)27-23-16(2)8-6-10-20(23)19(5)21-11-7-9-17(3)24(21)28-29/h6-14,19H,1-5H3
InChIKeyPRHVJCQBAIIGKF-UHFFFAOYSA-N
XLogP7.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-11-(3-methylphenoxy)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139891932
2,4,6-tris(2,4-dimethylphenoxy)-2,4,6-triphenoxy-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 66679687
2,6,9,10-tetramethyl-9,10-dihydroanthracene
CID 140827349
1-methoxy-2,4-dimethyl(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 169444379
2-(2,4-dimethylphenoxy)-1-(3-fluorophenyl)ethanone
CID 43612481
(2,4-dimethylphenyl) sulfite
CID 57159721
2-(2,4-dimethylphenoxy)-1H-pyrrole
CID 70421472
1-methoxy-2,4-dimethylbenzene;propane
CID 54037455
sodium 2-(2,4-dimethylphenoxy)ethyl sulfate
CID 22892677
2,2,4,4,6,6-hexakis(2,4-dimethylphenoxy)-1,3,5-triaza-4λ5-phospha-2,6-diphosphoniacyclohex-4-ene
CID 87844133
2-(2,4-dimethylphenoxy)phenol
CID 91665530
6-(2,4-dimethylphenoxy)-N-methylpyridin-2-amine
CID 80863130

Frequently Asked Questions

What is the IUPAC name of 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 139891959) is 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1ccc(OP2(=O)Oc3c(C)cccc3C(C)c3cccc(C)c3O2)c(C)c1.
What is the InChIKey of 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is PRHVJCQBAIIGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25O4P/c1-15-12-13-22(18(4)14-15)26-29(25)27-23-16(2)8-6-10-20(23)19(5)21-11-7-9-17(3)24(21)28-29/h6-14,19H,1-5H3.
What are the key properties of 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 408.43 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 139891959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).