11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C25H27O4P — CID 139891935

IUPAC11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1OP(=O)(Oc1c(C)cccc1C)O2
InChIInChI=1S/C25H27O4P/c1-15-10-19(5)24-21(12-15)14-22-13-16(2)11-20(6)25(22)29-30(26,28-24)27-23-17(3)8-7-9-18(23)4/h7-13H,14H2,1-6H3
InChIKeyRNEQVERTXUANAP-UHFFFAOYSA-N
MW422.46 g/mol
LogP7.09
Rot. Bonds2

About 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 139891935) has the molecular formula C25H27O4P and a molecular weight of 422.46 g/mol. Its IUPAC name is 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID139891935
Molecular FormulaC25H27O4P
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1OP(=O)(Oc1c(C)cccc1C)O2
InChIInChI=1S/C25H27O4P/c1-15-10-19(5)24-21(12-15)14-22-13-16(2)11-20(6)25(22)29-30(26,28-24)27-23-17(3)8-7-9-18(23)4/h7-13H,14H2,1-6H3
InChIKeyRNEQVERTXUANAP-UHFFFAOYSA-N
XLogP7.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide with MolForge

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Related Compounds

11-(2,4-dimethylphenoxy)-1,5,9-trimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 139891959
CID 59444465
CID 59444465
5,7-dimethyl-3H-1-benzofuran-2-one
CID 11819351
1,3,7,9-tetratert-butyl-11-phenoxy-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 172841477
CID 22967795
CID 22967795
3,7-dimethyl-11-phenyl-1,9-di(propan-2-yl)-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 22967870
5-methyl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 167296583
1,9-ditert-butyl-11-[(1,9-ditert-butyl-3,7-dimethyl-11-oxo-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)-(furan-2-yl)methyl]-3,7-dimethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
CID 24860053
2,4,6-trimethylbenzo[c][1,2]benzoxaphosphinine 6-oxide
CID 142007672
3,5-dimethylnaphthalene-1-sulfonic acid
CID 54368357
8,10-dimethyl-12H-quinolino[2,1-b][1,3]benzoxazin-5-one
CID 14594858
1-(2,6-dimethylphenoxy)-2,3,5,6-tetrafluoro-4-(2,4,6-trimethylphenoxy)benzene
CID 166826298

Frequently Asked Questions

What is the IUPAC name of 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 139891935) is 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is Cc1cc(C)c2c(c1)Cc1cc(C)cc(C)c1OP(=O)(Oc1c(C)cccc1C)O2.
What is the InChIKey of 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is RNEQVERTXUANAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27O4P/c1-15-10-19(5)24-21(12-15)14-22-13-16(2)11-20(6)25(22)29-30(26,28-24)27-23-17(3)8-7-9-18(23)4/h7-13H,14H2,1-6H3.
What are the key properties of 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 422.46 g/mol, XLogP of 7.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(2,6-dimethylphenoxy)-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 139891935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).