ethyl 4-diphenylphosphoryl-3-oxobutanoate

C18H19O4P — CID 2424117

IUPACethyl 4-diphenylphosphoryl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19O4P/c1-2-22-18(20)13-15(19)14-23(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyKDHFXZKTCNNEQY-UHFFFAOYSA-N
MW330.32 g/mol
LogP2.52
Rot. Bonds7

About ethyl 4-diphenylphosphoryl-3-oxobutanoate

ethyl 4-diphenylphosphoryl-3-oxobutanoate (PubChem CID 2424117) has the molecular formula C18H19O4P and a molecular weight of 330.32 g/mol. Its IUPAC name is ethyl 4-diphenylphosphoryl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-diphenylphosphoryl-3-oxobutanoate
PubChem CID2424117
Molecular FormulaC18H19O4P
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Nameethyl 4-diphenylphosphoryl-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CP(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19O4P/c1-2-22-18(20)13-15(19)14-23(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3
InChIKeyKDHFXZKTCNNEQY-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-diphenylphosphoryl-3-oxobutanoate?
The IUPAC name of ethyl 4-diphenylphosphoryl-3-oxobutanoate (CID 2424117) is ethyl 4-diphenylphosphoryl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-diphenylphosphoryl-3-oxobutanoate?
The canonical SMILES for ethyl 4-diphenylphosphoryl-3-oxobutanoate is CCOC(=O)CC(=O)CP(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 4-diphenylphosphoryl-3-oxobutanoate?
The InChIKey is KDHFXZKTCNNEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19O4P/c1-2-22-18(20)13-15(19)14-23(21,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12H,2,13-14H2,1H3.
What are the key properties of ethyl 4-diphenylphosphoryl-3-oxobutanoate?
ethyl 4-diphenylphosphoryl-3-oxobutanoate has a molecular weight of 330.32 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diphenylphosphoryl-3-oxobutanoate is sourced from PubChem (CID 2424117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).