11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

C21H27O4P — CID 14315729

IUPAC11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCOP1(=O)Oc2c(C)cc(C)cc2C(CC)c2cc(C)cc(C)c2O1
InChIInChI=1S/C21H27O4P/c1-7-17-18-11-13(3)9-15(5)20(18)24-26(22,23-8-2)25-21-16(6)10-14(4)12-19(17)21/h9-12,17H,7-8H2,1-6H3
InChIKeySQKPVNJBYVMJON-UHFFFAOYSA-N
MW374.42 g/mol
LogP6.38
Rot. Bonds3

About 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide

11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (PubChem CID 14315729) has the molecular formula C21H27O4P and a molecular weight of 374.42 g/mol. Its IUPAC name is 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.

Molecular Properties

Compound Name11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
PubChem CID14315729
Molecular FormulaC21H27O4P
Molecular Weight374.42 g/mol
Exact Mass374.16
IUPAC Name11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide
SMILESCCOP1(=O)Oc2c(C)cc(C)cc2C(CC)c2cc(C)cc(C)c2O1
InChIInChI=1S/C21H27O4P/c1-7-17-18-11-13(3)9-15(5)20(18)24-26(22,23-8-2)25-21-16(6)10-14(4)12-19(17)21/h9-12,17H,7-8H2,1-6H3
InChIKeySQKPVNJBYVMJON-UHFFFAOYSA-N
XLogP6.38
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.42
LogP ≤ 56.38
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 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The IUPAC name of 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide (CID 14315729) is 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide.
What is the SMILES notation for 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The canonical SMILES for 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is CCOP1(=O)Oc2c(C)cc(C)cc2C(CC)c2cc(C)cc(C)c2O1.
What is the InChIKey of 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
The InChIKey is SQKPVNJBYVMJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O4P/c1-7-17-18-11-13(3)9-15(5)20(18)24-26(22,23-8-2)25-21-16(6)10-14(4)12-19(17)21/h9-12,17H,7-8H2,1-6H3.
What are the key properties of 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide?
11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide has a molecular weight of 374.42 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-ethoxy-5-ethyl-1,3,7,9-tetramethyl-5H-benzo[d][1,3,2]benzodioxaphosphocine 11-oxide is sourced from PubChem (CID 14315729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).