ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

C28H21Cl2FNO3P — CID 73353775

IUPACethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21Cl2FNO3P/c1-2-35-28(34)25(24(33)22-18-23(31)27(30)32-26(22)29)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKeyQLJPBTRITJUXDT-UHFFFAOYSA-N
MW540.36 g/mol
LogP5.44
Rot. Bonds7

About ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate

ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 73353775) has the molecular formula C28H21Cl2FNO3P and a molecular weight of 540.36 g/mol. Its IUPAC name is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID73353775
Molecular FormulaC28H21Cl2FNO3P
Molecular Weight540.36 g/mol
Exact Mass539.06
IUPAC Nameethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCCOC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H21Cl2FNO3P/c1-2-35-28(34)25(24(33)22-18-23(31)27(30)32-26(22)29)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3
InChIKeyQLJPBTRITJUXDT-UHFFFAOYSA-N
XLogP5.44
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.36
LogP ≤ 55.44
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-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 73353775) is ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CCOC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is QLJPBTRITJUXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl2FNO3P/c1-2-35-28(34)25(24(33)22-18-23(31)27(30)32-26(22)29)36(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,2H2,1H3.
What are the key properties of ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 540.36 g/mol, XLogP of 5.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 73353775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).