ethyl 2-diphenylphosphorylbutanoate

C18H21O3P — CID 3289808

IUPACethyl 2-diphenylphosphorylbutanoate
SMILESCCOC(=O)C(CC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21O3P/c1-3-17(18(19)21-4-2)22(20,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyASJXHAZWHQZURX-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.34
Rot. Bonds6

About ethyl 2-diphenylphosphorylbutanoate

ethyl 2-diphenylphosphorylbutanoate (PubChem CID 3289808) has the molecular formula C18H21O3P and a molecular weight of 316.34 g/mol. Its IUPAC name is ethyl 2-diphenylphosphorylbutanoate.

Molecular Properties

Compound Nameethyl 2-diphenylphosphorylbutanoate
PubChem CID3289808
Molecular FormulaC18H21O3P
Molecular Weight316.34 g/mol
Exact Mass316.12
IUPAC Nameethyl 2-diphenylphosphorylbutanoate
SMILESCCOC(=O)C(CC)P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H21O3P/c1-3-17(18(19)21-4-2)22(20,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3
InChIKeyASJXHAZWHQZURX-UHFFFAOYSA-N
XLogP3.34
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethoxycarbonyloxy(phenyl)phosphinic acid
CID 141287038
ethyl N-(1-diphenylphosphoryl-2-oxo-2-phenylethyl)carbamate
CID 3090786
ethyl (2S)-2-phenylpropanoate
CID 7204861
(2S)-2-[ethoxy(phenyl)phosphoryl]-1-phenylbutan-1-one
CID 11861697
ethyl 2-[(triphenyl-λ5-phosphanylidene)amino]propanoate
CID 10643311
ethyl (2R,3R)-3-hydroxy-2-methyl-3-phenylpropanoate
CID 10013279
ethyl 2-phenylbutanoate;sulfane
CID 174662373
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094
ethyl 2-hydroxy-2-phenylacetate
CID 90673198
ethyl (2R)-2-amino-2-phenylacetate
CID 6922658
ethyl 2-[methyl(diphenyl)-λ5-phosphanylidene]acetate
CID 11471690
ethyl (2S)-3,3-dimethyl-2-phenylbutanoate
CID 66805498

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diphenylphosphorylbutanoate?
The IUPAC name of ethyl 2-diphenylphosphorylbutanoate (CID 3289808) is ethyl 2-diphenylphosphorylbutanoate.
What is the SMILES notation for ethyl 2-diphenylphosphorylbutanoate?
The canonical SMILES for ethyl 2-diphenylphosphorylbutanoate is CCOC(=O)C(CC)P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-diphenylphosphorylbutanoate?
The InChIKey is ASJXHAZWHQZURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O3P/c1-3-17(18(19)21-4-2)22(20,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h5-14,17H,3-4H2,1-2H3.
What are the key properties of ethyl 2-diphenylphosphorylbutanoate?
ethyl 2-diphenylphosphorylbutanoate has a molecular weight of 316.34 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diphenylphosphorylbutanoate is sourced from PubChem (CID 3289808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).