prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate

C17H15FN2O3 — CID 3238865

IUPACprop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-3-8-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-4-6-12(18)7-5-11/h3-7,15H,1,8,20H2,2H3
InChIKeySMMXGOOMDDOINT-UHFFFAOYSA-N
MW314.32 g/mol
LogP2.64
Rot. Bonds4

About prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate

prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3238865) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID3238865
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Nameprop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESC=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C17H15FN2O3/c1-3-8-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-4-6-12(18)7-5-11/h3-7,15H,1,8,20H2,2H3
InChIKeySMMXGOOMDDOINT-UHFFFAOYSA-N
XLogP2.64
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate (CID 3238865) is prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is C=CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is SMMXGOOMDDOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-3-8-22-17(21)14-10(2)23-16(20)13(9-19)15(14)11-4-6-12(18)7-5-11/h3-7,15H,1,8,20H2,2H3.
What are the key properties of prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate?
prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3238865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).