4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole

C23H31O5P — CID 23413156

IUPAC4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole
SMILESCCCOP1(OCCC)(OCCC)OC(c2ccccc2)=C(c2ccccc2)O1
InChIInChI=1S/C23H31O5P/c1-4-17-24-29(25-18-5-2,26-19-6-3)27-22(20-13-9-7-10-14-20)23(28-29)21-15-11-8-12-16-21/h7-16H,4-6,17-19H2,1-3H3
InChIKeyIFXVTBVFRYGVEJ-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.97
Rot. Bonds11

About 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole

4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole (PubChem CID 23413156) has the molecular formula C23H31O5P and a molecular weight of 418.47 g/mol. Its IUPAC name is 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole.

Molecular Properties

Compound Name4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole
PubChem CID23413156
Molecular FormulaC23H31O5P
Molecular Weight418.47 g/mol
Exact Mass418.19
IUPAC Name4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole
SMILESCCCOP1(OCCC)(OCCC)OC(c2ccccc2)=C(c2ccccc2)O1
InChIInChI=1S/C23H31O5P/c1-4-17-24-29(25-18-5-2,26-19-6-3)27-22(20-13-9-7-10-14-20)23(28-29)21-15-11-8-12-16-21/h7-16H,4-6,17-19H2,1-3H3
InChIKeyIFXVTBVFRYGVEJ-UHFFFAOYSA-N
XLogP6.97
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole?
The IUPAC name of 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole (CID 23413156) is 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole.
What is the SMILES notation for 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole?
The canonical SMILES for 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole is CCCOP1(OCCC)(OCCC)OC(c2ccccc2)=C(c2ccccc2)O1.
What is the InChIKey of 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole?
The InChIKey is IFXVTBVFRYGVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O5P/c1-4-17-24-29(25-18-5-2,26-19-6-3)27-22(20-13-9-7-10-14-20)23(28-29)21-15-11-8-12-16-21/h7-16H,4-6,17-19H2,1-3H3.
What are the key properties of 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole?
4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole has a molecular weight of 418.47 g/mol, XLogP of 6.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diphenyl-2,2,2-tripropoxy-1,3,2λ5-dioxaphosphole is sourced from PubChem (CID 23413156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).