3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium

C27H24O3P+ — CID 59248403

IUPAC3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium
SMILESO=C1C=CC(=O)C(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C27H24O3P/c28-22-17-18-26(29)27(21-22)30-19-10-20-31(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21H,10,19-20H2/q+1
InChIKeyDSNRZWGGHVWFEO-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.98
Rot. Bonds8

About 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium

3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium (PubChem CID 59248403) has the molecular formula C27H24O3P+ and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium.

Molecular Properties

Compound Name3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium
PubChem CID59248403
Molecular FormulaC27H24O3P+
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium
SMILESO=C1C=CC(=O)C(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1
InChIInChI=1S/C27H24O3P/c28-22-17-18-26(29)27(21-22)30-19-10-20-31(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21H,10,19-20H2/q+1
InChIKeyDSNRZWGGHVWFEO-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium?
The IUPAC name of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium (CID 59248403) is 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium.
What is the SMILES notation for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium?
The canonical SMILES for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium is O=C1C=CC(=O)C(OCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1.
What is the InChIKey of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium?
The InChIKey is DSNRZWGGHVWFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O3P/c28-22-17-18-26(29)27(21-22)30-19-10-20-31(23-11-4-1-5-12-23,24-13-6-2-7-14-24)25-15-8-3-9-16-25/h1-9,11-18,21H,10,19-20H2/q+1.
What are the key properties of 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium?
3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium has a molecular weight of 427.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,6-dioxocyclohexa-1,4-dien-1-yl)oxypropyl-triphenylphosphanium is sourced from PubChem (CID 59248403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).