1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one

C22H28NO5P — CID 11618566

IUPAC1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one
SMILESNC1(CCc2ccc(C(=O)CCCCc3ccccc3)cc2)COP(=O)(O)OC1
InChIInChI=1S/C22H28NO5P/c23-22(16-27-29(25,26)28-17-22)15-14-19-10-12-20(13-11-19)21(24)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13H,4-5,8-9,14-17,23H2,(H,25,26)
InChIKeyBKPFBAHPCOONLP-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.06
Rot. Bonds9

About 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one

1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one (PubChem CID 11618566) has the molecular formula C22H28NO5P and a molecular weight of 417.44 g/mol. Its IUPAC name is 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one
PubChem CID11618566
Molecular FormulaC22H28NO5P
Molecular Weight417.44 g/mol
Exact Mass417.17
IUPAC Name1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one
SMILESNC1(CCc2ccc(C(=O)CCCCc3ccccc3)cc2)COP(=O)(O)OC1
InChIInChI=1S/C22H28NO5P/c23-22(16-27-29(25,26)28-17-22)15-14-19-10-12-20(13-11-19)21(24)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13H,4-5,8-9,14-17,23H2,(H,25,26)
InChIKeyBKPFBAHPCOONLP-UHFFFAOYSA-N
XLogP4.06
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one?
The IUPAC name of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one (CID 11618566) is 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one is NC1(CCc2ccc(C(=O)CCCCc3ccccc3)cc2)COP(=O)(O)OC1.
What is the InChIKey of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one?
The InChIKey is BKPFBAHPCOONLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28NO5P/c23-22(16-27-29(25,26)28-17-22)15-14-19-10-12-20(13-11-19)21(24)9-5-4-8-18-6-2-1-3-7-18/h1-3,6-7,10-13H,4-5,8-9,14-17,23H2,(H,25,26).
What are the key properties of 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one?
1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one has a molecular weight of 417.44 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-amino-2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)ethyl]phenyl]-5-phenylpentan-1-one is sourced from PubChem (CID 11618566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).