1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate

C18H21O5P — CID 175181200

IUPAC1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate
SMILESCC=C(Cc1ccccc1-c1ccccc1)OC(C)OP(=O)(O)O
InChIInChI=1S/C18H21O5P/c1-3-17(22-14(2)23-24(19,20)21)13-16-11-7-8-12-18(16)15-9-5-4-6-10-15/h3-12,14H,13H2,1-2H3,(H2,19,20,21)
InChIKeyOIBBZNSIFXBGPA-UHFFFAOYSA-N
MW348.34 g/mol
LogP4.27
Rot. Bonds7

About 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate

1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate (PubChem CID 175181200) has the molecular formula C18H21O5P and a molecular weight of 348.34 g/mol. Its IUPAC name is 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate
PubChem CID175181200
Molecular FormulaC18H21O5P
Molecular Weight348.34 g/mol
Exact Mass348.11
IUPAC Name1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate
SMILESCC=C(Cc1ccccc1-c1ccccc1)OC(C)OP(=O)(O)O
InChIInChI=1S/C18H21O5P/c1-3-17(22-14(2)23-24(19,20)21)13-16-11-7-8-12-18(16)15-9-5-4-6-10-15/h3-12,14H,13H2,1-2H3,(H2,19,20,21)
InChIKeyOIBBZNSIFXBGPA-UHFFFAOYSA-N
XLogP4.27
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate?
The IUPAC name of 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate (CID 175181200) is 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate is CC=C(Cc1ccccc1-c1ccccc1)OC(C)OP(=O)(O)O.
What is the InChIKey of 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate?
The InChIKey is OIBBZNSIFXBGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O5P/c1-3-17(22-14(2)23-24(19,20)21)13-16-11-7-8-12-18(16)15-9-5-4-6-10-15/h3-12,14H,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate?
1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate has a molecular weight of 348.34 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-phenylphenyl)but-2-en-2-yloxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 175181200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).