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

C26H18N2O4 — CID 142491894

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

2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 142491894) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 142491894
• Molecular Formula: C26H18N2O4
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.13
• IUPAC Name: 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: COc1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)c1
• InChI: InChI=1S/C26H18N2O4/c1-30-18-6-4-5-17(13-18)15-9-11-16(12-10-15)22-20(14-27)25(28)32-24-19-7-2-3-8-21(19)31-26(29)23(22)24/h2-13,22H,28H2,1H3
• InChIKey: SFIYYAGEBLCYDF-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 98.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	4.69
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-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 142491894) is 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

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

The canonical SMILES for 2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is COc1cccc(-c2ccc(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)c1.

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

The InChIKey is SFIYYAGEBLCYDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c1-30-18-6-4-5-17(13-18)15-9-11-16(12-10-15)22-20(14-27)25(28)32-24-19-7-2-3-8-21(19)31-26(29)23(22)24/h2-13,22H,28H2,1H3.

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

2-amino-4-[4-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 422.44 g/mol, XLogP of 4.69, 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-(3-methoxyphenyl)phenyl]-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 142491894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).