ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate

C16H15FINO3 — CID 90166868

IUPACethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(I)ccnc1OC(C)c1ccccc1F
InChIInChI=1S/C16H15FINO3/c1-3-21-16(20)14-13(18)8-9-19-15(14)22-10(2)11-6-4-5-7-12(11)17/h4-10H,3H2,1-2H3
InChIKeyJDQCEDMVZXTZCN-UHFFFAOYSA-N
MW415.20 g/mol
LogP4.14
Rot. Bonds5

About ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate

ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate (PubChem CID 90166868) has the molecular formula C16H15FINO3 and a molecular weight of 415.20 g/mol. Its IUPAC name is ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate
PubChem CID90166868
Molecular FormulaC16H15FINO3
Molecular Weight415.20 g/mol
Exact Mass415.01
IUPAC Nameethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(I)ccnc1OC(C)c1ccccc1F
InChIInChI=1S/C16H15FINO3/c1-3-21-16(20)14-13(18)8-9-19-15(14)22-10(2)11-6-4-5-7-12(11)17/h4-10H,3H2,1-2H3
InChIKeyJDQCEDMVZXTZCN-UHFFFAOYSA-N
XLogP4.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.20
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate?
The IUPAC name of ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate (CID 90166868) is ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate is CCOC(=O)c1c(I)ccnc1OC(C)c1ccccc1F.
What is the InChIKey of ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate?
The InChIKey is JDQCEDMVZXTZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FINO3/c1-3-21-16(20)14-13(18)8-9-19-15(14)22-10(2)11-6-4-5-7-12(11)17/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate?
ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate has a molecular weight of 415.20 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(2-fluorophenyl)ethoxy]-4-iodopyridine-3-carboxylate is sourced from PubChem (CID 90166868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).