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

C21H17FN2O3 — CID 3120957

IUPACethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3/c1-2-26-21(25)18-17(13-8-10-15(22)11-9-13)16(12-23)20(24)27-19(18)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3
InChIKeyUIGMUIHHUGYMCM-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.61
Rot. Bonds4

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

ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 3120957) has the molecular formula C21H17FN2O3 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate
PubChem CID3120957
Molecular FormulaC21H17FN2O3
Molecular Weight364.38 g/mol
Exact Mass364.12
IUPAC Nameethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3/c1-2-26-21(25)18-17(13-8-10-15(22)11-9-13)16(12-23)20(24)27-19(18)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3
InChIKeyUIGMUIHHUGYMCM-UHFFFAOYSA-N
XLogP3.61
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.61
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-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate (CID 3120957) is ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is UIGMUIHHUGYMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3/c1-2-26-21(25)18-17(13-8-10-15(22)11-9-13)16(12-23)20(24)27-19(18)14-6-4-3-5-7-14/h3-11,17H,2,24H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.61, 4 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-(4-fluorophenyl)-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).