2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

C17H17BrN2O4 — CID 17383297

IUPAC2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O4/c1-10-14(17(21)23-7-6-22-2)15(13(9-19)16(20)24-10)11-4-3-5-12(18)8-11/h3-5,8,15H,6-7,20H2,1-2H3
InChIKeyQFCIJNHKPZCINV-UHFFFAOYSA-N
MW393.24 g/mol
LogP2.72
Rot. Bonds5

About 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 17383297) has the molecular formula C17H17BrN2O4 and a molecular weight of 393.24 g/mol. Its IUPAC name is 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID17383297
Molecular FormulaC17H17BrN2O4
Molecular Weight393.24 g/mol
Exact Mass392.04
IUPAC Name2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Br)c1
InChIInChI=1S/C17H17BrN2O4/c1-10-14(17(21)23-7-6-22-2)15(13(9-19)16(20)24-10)11-4-3-5-12(18)8-11/h3-5,8,15H,6-7,20H2,1-2H3
InChIKeyQFCIJNHKPZCINV-UHFFFAOYSA-N
XLogP2.72
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 17383297) is 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is COCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(Br)c1.
What is the InChIKey of 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is QFCIJNHKPZCINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4/c1-10-14(17(21)23-7-6-22-2)15(13(9-19)16(20)24-10)11-4-3-5-12(18)8-11/h3-5,8,15H,6-7,20H2,1-2H3.
What are the key properties of 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate?
2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 393.24 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 17383297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).