2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C28H22N2O4 — CID 142491760

About 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491760) has the molecular formula C28H22N2O4 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491760
• Molecular Formula: C28H22N2O4
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.16
• IUPAC Name: 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccc(OC)c2)cc1
• InChI: InChI=1S/C28H22N2O4/c1-3-16-7-12-23-21(13-16)26-25(28(31)33-23)24(22(15-29)27(30)34-26)18-10-8-17(9-11-18)19-5-4-6-20(14-19)32-2/h4-14,24H,3,30H2,1-2H3
• InChIKey: FCLTYEPSDRXJJA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491760) is 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

What is the SMILES notation for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The canonical SMILES for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCc1ccc2oc(=O)c3c(c2c1)OC(N)=C(C#N)C3c1ccc(-c2cccc(OC)c2)cc1.

What is the InChIKey of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The InChIKey is FCLTYEPSDRXJJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O4/c1-3-16-7-12-23-21(13-16)26-25(28(31)33-23)24(22(15-29)27(30)34-26)18-10-8-17(9-11-18)19-5-4-6-20(14-19)32-2/h4-14,24H,3,30H2,1-2H3.

What are the key properties of 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 450.49 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-9-ethyl-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).