ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C28H23ClNO3P — CID 73353774

IUPACethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO3P/c1-2-33-28(32)26(25(31)24-19-12-20-30-27(24)29)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3
InChIKeyAZGAKKIDQLQIOT-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.65
Rot. Bonds7

About ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 73353774) has the molecular formula C28H23ClNO3P and a molecular weight of 487.92 g/mol. Its IUPAC name is ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID73353774
Molecular FormulaC28H23ClNO3P
Molecular Weight487.92 g/mol
Exact Mass487.11
IUPAC Nameethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO3P/c1-2-33-28(32)26(25(31)24-19-12-20-30-27(24)29)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3
InChIKeyAZGAKKIDQLQIOT-UHFFFAOYSA-N
XLogP4.65
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 73353774) is ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CCOC(=O)C(C(=O)c1cccnc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is AZGAKKIDQLQIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClNO3P/c1-2-33-28(32)26(25(31)24-19-12-20-30-27(24)29)34(21-13-6-3-7-14-21,22-15-8-4-9-16-22)23-17-10-5-11-18-23/h3-20H,2H2,1H3.
What are the key properties of ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 487.92 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 73353774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).