[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

C27H23N3O9 — CID 19123438

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19123438) has the molecular formula C27H23N3O9 and a molecular weight of 533.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• PubChem CID: 19123438
• Molecular Formula: C27H23N3O9
• Molecular Weight: 533.49 g/mol
• Exact Mass: 533.14
• IUPAC Name: [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)cc(OC)c1OC
• InChI: InChI=1S/C27H23N3O9/c1-34-22-10-15(11-23(35-2)26(22)36-3)25-17-9-8-16(12-21(17)39-27(29)18(25)13-28)38-24(31)14-37-20-7-5-4-6-19(20)30(32)33/h4-12,25H,14,29H2,1-3H3
• InChIKey: QEQFRMQGGSKOIX-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 165.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.49
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19123438) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)cc(OC)c1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

The InChIKey is QEQFRMQGGSKOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O9/c1-34-22-10-15(11-23(35-2)26(22)36-3)25-17-9-8-16(12-21(17)39-27(29)18(25)13-28)38-24(31)14-37-20-7-5-4-6-19(20)30(32)33/h4-12,25H,14,29H2,1-3H3.

What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 533.49 g/mol, XLogP of 3.82, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19123438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).