2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

C18H16N2O4 — CID 2839322

IUPAC2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1
InChIInChI=1S/C18H16N2O4/c1-3-22-12-6-4-11(5-7-12)15-13(9-19)17(20)24-14-8-10(2)23-18(21)16(14)15/h4-8,15H,3,20H2,1-2H3
InChIKeyXJHRHFFURBXLQZ-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.57
Rot. Bonds3

About 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile

2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (PubChem CID 2839322) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
PubChem CID2839322
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile
SMILESCCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1
InChIInChI=1S/C18H16N2O4/c1-3-22-12-6-4-11(5-7-12)15-13(9-19)17(20)24-14-8-10(2)23-18(21)16(14)15/h4-8,15H,3,20H2,1-2H3
InChIKeyXJHRHFFURBXLQZ-UHFFFAOYSA-N
XLogP2.57
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile (CID 2839322) is 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is CCOc1ccc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)cc1.
What is the InChIKey of 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
The InChIKey is XJHRHFFURBXLQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-3-22-12-6-4-11(5-7-12)15-13(9-19)17(20)24-14-8-10(2)23-18(21)16(14)15/h4-8,15H,3,20H2,1-2H3.
What are the key properties of 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile?
2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile has a molecular weight of 324.34 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-ethoxyphenyl)-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-3-carbonitrile is sourced from PubChem (CID 2839322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).