3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

C14H13O4P — CID 13459942

IUPAC3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
SMILESO=P1(Oc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C14H13O4P/c15-19(18-14-8-2-1-3-9-14)16-10-12-6-4-5-7-13(12)11-17-19/h1-9H,10-11H2
InChIKeyKNANCGNTEHKQLX-UHFFFAOYSA-N
MW276.23 g/mol
LogP3.92
Rot. Bonds2

About 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (PubChem CID 13459942) has the molecular formula C14H13O4P and a molecular weight of 276.23 g/mol. Its IUPAC name is 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
PubChem CID13459942
Molecular FormulaC14H13O4P
Molecular Weight276.23 g/mol
Exact Mass276.06
IUPAC Name3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
SMILESO=P1(Oc2ccccc2)OCc2ccccc2CO1
InChIInChI=1S/C14H13O4P/c15-19(18-14-8-2-1-3-9-14)16-10-12-6-4-5-7-13(12)11-17-19/h1-9H,10-11H2
InChIKeyKNANCGNTEHKQLX-UHFFFAOYSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 53.92
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 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (CID 13459942) is 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is O=P1(Oc2ccccc2)OCc2ccccc2CO1.
What is the InChIKey of 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The InChIKey is KNANCGNTEHKQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13O4P/c15-19(18-14-8-2-1-3-9-14)16-10-12-6-4-5-7-13(12)11-17-19/h1-9H,10-11H2.
What are the key properties of 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide has a molecular weight of 276.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 13459942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).