ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate

C22H29O5P — CID 11732201

IUPACethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C(C(C)c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C22H29O5P/c1-5-25-22(23)21(28(24,26-6-2)27-7-3)17(4)18-13-15-20(16-14-18)19-11-9-8-10-12-19/h8-17,21H,5-7H2,1-4H3
InChIKeyFJPDTMLWBWYULN-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.65
Rot. Bonds10

About ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate

ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate (PubChem CID 11732201) has the molecular formula C22H29O5P and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
PubChem CID11732201
Molecular FormulaC22H29O5P
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate
SMILESCCOC(=O)C(C(C)c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C22H29O5P/c1-5-25-22(23)21(28(24,26-6-2)27-7-3)17(4)18-13-15-20(16-14-18)19-11-9-8-10-12-19/h8-17,21H,5-7H2,1-4H3
InChIKeyFJPDTMLWBWYULN-UHFFFAOYSA-N
XLogP5.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,2R,3S)-2-diethoxyphosphoryl-3-methyl-5-phenylpent-4-enoate
CID 101469617
ethyl (2R)-2-hydroxy-2-(4-phenylphenyl)acetate
CID 885195
ethyl 2-fluoro-2-(4-phenylphenyl)acetate
CID 21405824
ethyl (3S)-3-amino-2-fluoro-3-(4-phenylphenyl)propanoate
CID 171249187
ethyl 3-methoxy-2-methylpropanoate;toluene
CID 175465833
2-[diethoxyphosphoryl-(4-phenylphenyl)methyl]benzenethiol
CID 142499261
ethyl 2-diethoxyphosphoryl-3-(2-hydroxy-2-naphthalen-2-yl-1-phenylethyl)sulfanyl-4-methylpentanoate
CID 10578753
ethyl 2-(4-phenylphenoxy)propanoate
CID 10956576
ethyl 2-amino-3-hydroxy-4-phenylpentanoate
CID 66205533
ethyl (3S)-3-amino-3-(4-phenylphenyl)propanoate
CID 29059678
4-(2-diethoxyphosphoryl-3-ethoxy-1-hydroxy-3-oxopropyl)-N-hydroxybenzeneamine oxide
CID 21142135
ethyl (2R,3S)-2-fluoro-3-phenylbutanoate
CID 102075314

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate (CID 11732201) is ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate is CCOC(=O)C(C(C)c1ccc(-c2ccccc2)cc1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate?
The InChIKey is FJPDTMLWBWYULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O5P/c1-5-25-22(23)21(28(24,26-6-2)27-7-3)17(4)18-13-15-20(16-14-18)19-11-9-8-10-12-19/h8-17,21H,5-7H2,1-4H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate?
ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate has a molecular weight of 404.44 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-3-(4-phenylphenyl)butanoate is sourced from PubChem (CID 11732201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).