1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate

C17H19O5P — CID 175182554

IUPAC1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate
SMILESCC(OC=CCc1ccccc1-c1ccccc1)OP(=O)(O)O
InChIInChI=1S/C17H19O5P/c1-14(22-23(18,19)20)21-13-7-11-16-10-5-6-12-17(16)15-8-3-2-4-9-15/h2-10,12-14H,11H2,1H3,(H2,18,19,20)
InChIKeyAWXSIIPOIUHIBG-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.88
Rot. Bonds7

About 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate

1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate (PubChem CID 175182554) has the molecular formula C17H19O5P and a molecular weight of 334.31 g/mol. Its IUPAC name is 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate
PubChem CID175182554
Molecular FormulaC17H19O5P
Molecular Weight334.31 g/mol
Exact Mass334.10
IUPAC Name1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate
SMILESCC(OC=CCc1ccccc1-c1ccccc1)OP(=O)(O)O
InChIInChI=1S/C17H19O5P/c1-14(22-23(18,19)20)21-13-7-11-16-10-5-6-12-17(16)15-8-3-2-4-9-15/h2-10,12-14H,11H2,1H3,(H2,18,19,20)
InChIKeyAWXSIIPOIUHIBG-UHFFFAOYSA-N
XLogP3.88
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.88
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-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate?
The IUPAC name of 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate (CID 175182554) is 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate.
What is the SMILES notation for 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate?
The canonical SMILES for 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate is CC(OC=CCc1ccccc1-c1ccccc1)OP(=O)(O)O.
What is the InChIKey of 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate?
The InChIKey is AWXSIIPOIUHIBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O5P/c1-14(22-23(18,19)20)21-13-7-11-16-10-5-6-12-17(16)15-8-3-2-4-9-15/h2-10,12-14H,11H2,1H3,(H2,18,19,20).
What are the key properties of 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate?
1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate has a molecular weight of 334.31 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-phenylphenyl)prop-1-enoxy]ethyl dihydrogen phosphate is sourced from PubChem (CID 175182554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).