ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate

C22H29O5P — CID 150014415

IUPACethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate
SMILESCCOC(=O)C(C)(c1cccc(-c2ccccc2)c1C)P(=O)(OCC)OCC
InChIInChI=1S/C22H29O5P/c1-6-25-21(23)22(5,28(24,26-7-2)27-8-3)20-16-12-15-19(17(20)4)18-13-10-9-11-14-18/h9-16H,6-8H2,1-5H3
InChIKeyDDYMOWLEGDOCHF-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.71
Rot. Bonds9

About ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate

ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate (PubChem CID 150014415) has the molecular formula C22H29O5P and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate
PubChem CID150014415
Molecular FormulaC22H29O5P
Molecular Weight404.44 g/mol
Exact Mass404.18
IUPAC Nameethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate
SMILESCCOC(=O)C(C)(c1cccc(-c2ccccc2)c1C)P(=O)(OCC)OCC
InChIInChI=1S/C22H29O5P/c1-6-25-21(23)22(5,28(24,26-7-2)27-8-3)20-16-12-15-19(17(20)4)18-13-10-9-11-14-18/h9-16H,6-8H2,1-5H3
InChIKeyDDYMOWLEGDOCHF-UHFFFAOYSA-N
XLogP5.71
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.71
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

1-tert-butyl-2-methyl-3-phenylbenzene
CID 58759488
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
2,2-dimethyl-1-(2-methyl-3-phenylphenyl)butan-1-one
CID 146007407
ethyl 2-(2-chlorophenyl)-2-(methylamino)propanoate
CID 60788388
ethyl (2S)-3-hydroxy-2-methyl-2-(3-phenylphenyl)propanoate
CID 155818764
diethyl 2-diethoxyphosphoryl-2-fluoro-3-hydroxy-3-(2-phenylethynyl)butanedioate
CID 10343405
ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-amino-2-naphthalen-1-ylpropanoate
CID 60796061
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
1-(2,2-dimethylpropyl)-2-methyl-3-phenylbenzene
CID 140963589
bis[2-methyl-3-(4-phenylphenyl)phenyl]methanone
CID 151132531
ethyl (2S)-2-amino-2-phenylpropanoate
CID 86615568

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate (CID 150014415) is ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate is CCOC(=O)C(C)(c1cccc(-c2ccccc2)c1C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate?
The InChIKey is DDYMOWLEGDOCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O5P/c1-6-25-21(23)22(5,28(24,26-7-2)27-8-3)20-16-12-15-19(17(20)4)18-13-10-9-11-14-18/h9-16H,6-8H2,1-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate?
ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate has a molecular weight of 404.44 g/mol, XLogP of 5.71, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-(2-methyl-3-phenylphenyl)propanoate is sourced from PubChem (CID 150014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).