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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-2,4,4,6,6-pentakis(3-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-1,3,5-triene
CID 139877948
1-methyl-3-phenoxybenzene;hydrochloride
CID 175116002
2-(2-methylquinolin-8-yl)oxy-1,3,2λ5-benzodioxaphosphole 2-oxide
CID 71407350
2,4,6,8-tetramethoxy-2,4,6,8-tetrakis(3-methylphenoxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877859
2,2,4-tris(3-methylphenoxy)-4,6,6,8,8-penta(propan-2-yloxy)-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877846
1-methyl-3-[3-[3-(3-methylphenoxy)phenyl]sulfonylphenoxy]benzene
CID 54209209
2,2-bis(3-methylphenoxy)-4,4,6,6,8,8-hexapropoxy-1,3,5,7-tetraza-2λ5,4λ5,6λ5,8λ5-tetraphosphacycloocta-1,3,5,7-tetraene
CID 139877972
9-methyl-9H-xanthene;propane
CID 143256907
11-[3-(4,8-dimethyl-6-oxobenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyphenoxy]-1,9-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 146342982
2-methyl-3-[(3-methylphenoxy)methyl]oxirane
CID 12882728
1-chloro-3-(3-methylphenoxy)benzene;ethane
CID 153343625
N-[2-(3-methylphenoxy)ethyl]-3,4-dihydro-2H-chromen-4-amine
CID 60694297

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).