ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C28H23ClNO3P — CID 73356841

IUPACethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO3P/c1-2-33-28(32)27(26(31)21-18-19-25(29)30-20-21)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3
InChIKeyFUYPEJWEFQXIQL-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.65
Rot. Bonds7

About ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 73356841) has the molecular formula C28H23ClNO3P and a molecular weight of 487.92 g/mol. Its IUPAC name is ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID73356841
Molecular FormulaC28H23ClNO3P
Molecular Weight487.92 g/mol
Exact Mass487.11
IUPAC Nameethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H23ClNO3P/c1-2-33-28(32)27(26(31)21-18-19-25(29)30-20-21)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3
InChIKeyFUYPEJWEFQXIQL-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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Related Compounds

ethyl 2-(6-chloro-3-pyridinyl)prop-2-enoate
CID 19082033
ethyl (Z)-2-benzoyl-3-(6-chloro-3-pyridinyl)prop-2-enoate
CID 86602399
1-O-ethyl 5-O-methyl 2,4-dioxo-3-(triphenyl-lambda5-phosphanylidene)pentanedioate
CID 15261015
diethyl 2-(6-chloropyridine-3-carbonyl)propanedioate
CID 165343935
ethyl 3-oxo-5-phenyl-2-(triphenyl-λ5-phosphanylidene)pentanoate
CID 13076800
methyl 3-oxo-3-phenyl-2-(triphenyl-λ5-phosphanylidene)propanoate
CID 4131617
diethyl 2-[[(6-chloro-3-pyridinyl)amino]methylidene]propanedioate
CID 619868
ethyl 2-oxo-2-phenylacetate
CID 15349
6-chloro-N'-[2-(2-ethoxyphenoxy)acetyl]pyridine-3-carbohydrazide
CID 18287311
(E)-1,4-diethoxy-4-oxo-3-(triphenyl-λ5-phosphanylidene)but-1-en-1-olate
CID 134872819
1-(6-chloro-3-pyridinyl)-4-(6-methyl-3-pyridinyl)butane-1,4-dione
CID 90363391
[2-(ethylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589643

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 73356841) is ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CCOC(=O)C(C(=O)c1ccc(Cl)nc1)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is FUYPEJWEFQXIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClNO3P/c1-2-33-28(32)27(26(31)21-18-19-25(29)30-20-21)34(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-20H,2H2,1H3.
What are the key properties of ethyl 3-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
ethyl 3-(6-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-(6-chloro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 73356841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).