1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone

C13H17O4P — CID 23420244

IUPAC1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)P2(=O)OCCCO2)cc1
InChIInChI=1S/C13H17O4P/c1-10(14)12-4-6-13(7-5-12)11(2)18(15)16-8-3-9-17-18/h4-7,11H,3,8-9H2,1-2H3
InChIKeyFEXZHVQULNTTOY-UHFFFAOYSA-N
MW268.25 g/mol
LogP3.58
Rot. Bonds3

About 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone

1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone (PubChem CID 23420244) has the molecular formula C13H17O4P and a molecular weight of 268.25 g/mol. Its IUPAC name is 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone
PubChem CID23420244
Molecular FormulaC13H17O4P
Molecular Weight268.25 g/mol
Exact Mass268.09
IUPAC Name1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)P2(=O)OCCCO2)cc1
InChIInChI=1S/C13H17O4P/c1-10(14)12-4-6-13(7-5-12)11(2)18(15)16-8-3-9-17-18/h4-7,11H,3,8-9H2,1-2H3
InChIKeyFEXZHVQULNTTOY-UHFFFAOYSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone?
The IUPAC name of 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone (CID 23420244) is 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone is CC(=O)c1ccc(C(C)P2(=O)OCCCO2)cc1.
What is the InChIKey of 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone?
The InChIKey is FEXZHVQULNTTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17O4P/c1-10(14)12-4-6-13(7-5-12)11(2)18(15)16-8-3-9-17-18/h4-7,11H,3,8-9H2,1-2H3.
What are the key properties of 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone?
1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone has a molecular weight of 268.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)ethyl]phenyl]ethanone is sourced from PubChem (CID 23420244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).