ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate

C18H19FN2O3 — CID 2838764

IUPACethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2F)C(C#N)=C(N)O1
InChIInChI=1S/C18H19FN2O3/c1-3-7-14-16(18(22)23-4-2)15(12(10-20)17(21)24-14)11-8-5-6-9-13(11)19/h5-6,8-9,15H,3-4,7,21H2,1-2H3
InChIKeyIXUZGTKABZUDOP-UHFFFAOYSA-N
MW330.36 g/mol
LogP3.25
Rot. Bonds5

About ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate (PubChem CID 2838764) has the molecular formula C18H19FN2O3 and a molecular weight of 330.36 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
PubChem CID2838764
Molecular FormulaC18H19FN2O3
Molecular Weight330.36 g/mol
Exact Mass330.14
IUPAC Nameethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate
SMILESCCCC1=C(C(=O)OCC)C(c2ccccc2F)C(C#N)=C(N)O1
InChIInChI=1S/C18H19FN2O3/c1-3-7-14-16(18(22)23-4-2)15(12(10-20)17(21)24-14)11-8-5-6-9-13(11)19/h5-6,8-9,15H,3-4,7,21H2,1-2H3
InChIKeyIXUZGTKABZUDOP-UHFFFAOYSA-N
XLogP3.25
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate (CID 2838764) is ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccccc2F)C(C#N)=C(N)O1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
The InChIKey is IXUZGTKABZUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O3/c1-3-7-14-16(18(22)23-4-2)15(12(10-20)17(21)24-14)11-8-5-6-9-13(11)19/h5-6,8-9,15H,3-4,7,21H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate has a molecular weight of 330.36 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-(2-fluorophenyl)-2-propyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2838764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).