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

C29H23Cl2FNO3P — CID 73346191

IUPACpropan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23Cl2FNO3P/c1-19(2)36-29(35)26(25(34)23-18-24(32)28(31)33-27(23)30)37(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3
InChIKeyRGNBZXXOZLEHMB-UHFFFAOYSA-N
MW554.39 g/mol
LogP5.83
Rot. Bonds7

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

propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (PubChem CID 73346191) has the molecular formula C29H23Cl2FNO3P and a molecular weight of 554.39 g/mol. Its IUPAC name is propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
PubChem CID73346191
Molecular FormulaC29H23Cl2FNO3P
Molecular Weight554.39 g/mol
Exact Mass553.08
IUPAC Namepropan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate
SMILESCC(C)OC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H23Cl2FNO3P/c1-19(2)36-29(35)26(25(34)23-18-24(32)28(31)33-27(23)30)37(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3
InChIKeyRGNBZXXOZLEHMB-UHFFFAOYSA-N
XLogP5.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.39
LogP ≤ 55.83
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 propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The IUPAC name of propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate (CID 73346191) is propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate.
What is the SMILES notation for propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The canonical SMILES for propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is CC(C)OC(=O)C(C(=O)c1cc(F)c(Cl)nc1Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
The InChIKey is RGNBZXXOZLEHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2FNO3P/c1-19(2)36-29(35)26(25(34)23-18-24(32)28(31)33-27(23)30)37(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-19H,1-2H3.
What are the key properties of propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate?
propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate has a molecular weight of 554.39 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(2,6-dichloro-5-fluoro-3-pyridinyl)-3-oxo-2-(triphenyl-λ5-phosphanylidene)propanoate is sourced from PubChem (CID 73346191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).