(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid

C17H19O5P — CID 123734811

IUPAC(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid
SMILESCCC(CC(=O)Oc1ccccc1)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C17H19O5P/c1-2-17(23(19,20)21,14-9-5-3-6-10-14)13-16(18)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21)
InChIKeyYPEYUQQVVIGNGI-UHFFFAOYSA-N
MW334.31 g/mol
LogP3.47
Rot. Bonds6

About (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid

(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid (PubChem CID 123734811) has the molecular formula C17H19O5P and a molecular weight of 334.31 g/mol. Its IUPAC name is (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid.

Molecular Properties

Compound Name(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid
PubChem CID123734811
Molecular FormulaC17H19O5P
Molecular Weight334.31 g/mol
Exact Mass334.10
IUPAC Name(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid
SMILESCCC(CC(=O)Oc1ccccc1)(c1ccccc1)P(=O)(O)O
InChIInChI=1S/C17H19O5P/c1-2-17(23(19,20)21,14-9-5-3-6-10-14)13-16(18)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21)
InChIKeyYPEYUQQVVIGNGI-UHFFFAOYSA-N
XLogP3.47
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.31
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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phenyl 4-iodo-3,3-dimethylbutanoate
CID 69076089
phenyl butanoate
CID 20354
diphenyl carbonate;phenol;1-phenylpropane-1,1-diol
CID 174410153
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
phenyl dihydrogen phosphate;1-phenylpropane-1,1-diol
CID 174749321
acetamide;phenyl propanoate
CID 175120271
[3-oxo-3-phenoxy-1-phenyl-1-(sulfinatoamino)propyl]benzene
CID 174576027
bis(1-phenylpropane-1,1-diol);phosphoric acid
CID 175284612

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid?
The IUPAC name of (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid (CID 123734811) is (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid.
What is the SMILES notation for (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid?
The canonical SMILES for (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid is CCC(CC(=O)Oc1ccccc1)(c1ccccc1)P(=O)(O)O.
What is the InChIKey of (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid?
The InChIKey is YPEYUQQVVIGNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19O5P/c1-2-17(23(19,20)21,14-9-5-3-6-10-14)13-16(18)22-15-11-7-4-8-12-15/h3-12H,2,13H2,1H3,(H2,19,20,21).
What are the key properties of (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid?
(1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid has a molecular weight of 334.31 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenoxy-3-phenylpentan-3-yl)phosphonic acid is sourced from PubChem (CID 123734811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).