(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

C28H22N2O5 — CID 2009922

About (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile

(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (PubChem CID 2009922) has the molecular formula C28H22N2O5 and a molecular weight of 466.49 g/mol. Its IUPAC name is (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

Molecular Properties

• Compound Name: (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• PubChem CID: 2009922
• Molecular Formula: C28H22N2O5
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.15
• IUPAC Name: (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
• SMILES: CCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OCc1ccccc1
• InChI: InChI=1S/C28H22N2O5/c1-2-32-23-14-18(12-13-22(23)33-16-17-8-4-3-5-9-17)24-20(15-29)27(30)35-26-19-10-6-7-11-21(19)34-28(31)25(24)26/h3-14,24H,2,16,30H2,1H3/t24-/m0/s1
• InChIKey: DEGKAUJVPCXEBU-DEOSSOPVSA-N
• XLogP: 4.99
• TPSA: 107.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile?

The IUPAC name of (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile (CID 2009922) is (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile.

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

The canonical SMILES for (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is CCOc1cc([C@H]2C(C#N)=C(N)Oc3c2c(=O)oc2ccccc32)ccc1OCc1ccccc1.

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

The InChIKey is DEGKAUJVPCXEBU-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H22N2O5/c1-2-32-23-14-18(12-13-22(23)33-16-17-8-4-3-5-9-17)24-20(15-29)27(30)35-26-19-10-6-7-11-21(19)34-28(31)25(24)26/h3-14,24H,2,16,30H2,1H3/t24-/m0/s1.

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

(4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-2-amino-4-(3-ethoxy-4-phenylmethoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile is sourced from PubChem (CID 2009922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).