[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate

C28H25O5P — CID 140993891

IUPAC[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate
SMILESCCOc1cccc(OP(=O)(O)O)c1C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O5P/c1-2-32-24-19-12-20-25(33-34(29,30)31)28(24)27(23-17-10-5-11-18-23)26(21-13-6-3-7-14-21)22-15-8-4-9-16-22/h3-20H,2H2,1H3,(H2,29,30,31)
InChIKeyYORCYWOMCNKPTE-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.56
Rot. Bonds8

About [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate

[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate (PubChem CID 140993891) has the molecular formula C28H25O5P and a molecular weight of 472.48 g/mol. Its IUPAC name is [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate
PubChem CID140993891
Molecular FormulaC28H25O5P
Molecular Weight472.48 g/mol
Exact Mass472.14
IUPAC Name[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate
SMILESCCOc1cccc(OP(=O)(O)O)c1C(=C(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C28H25O5P/c1-2-32-24-19-12-20-25(33-34(29,30)31)28(24)27(23-17-10-5-11-18-23)26(21-13-6-3-7-14-21)22-15-8-4-9-16-22/h3-20H,2H2,1H3,(H2,29,30,31)
InChIKeyYORCYWOMCNKPTE-UHFFFAOYSA-N
XLogP6.56
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate?
The IUPAC name of [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate (CID 140993891) is [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate.
What is the SMILES notation for [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate?
The canonical SMILES for [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate is CCOc1cccc(OP(=O)(O)O)c1C(=C(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate?
The InChIKey is YORCYWOMCNKPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25O5P/c1-2-32-24-19-12-20-25(33-34(29,30)31)28(24)27(23-17-10-5-11-18-23)26(21-13-6-3-7-14-21)22-15-8-4-9-16-22/h3-20H,2H2,1H3,(H2,29,30,31).
What are the key properties of [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate?
[3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate has a molecular weight of 472.48 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-2-(1,2,2-triphenylethenyl)phenyl] dihydrogen phosphate is sourced from PubChem (CID 140993891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).