[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

C25H17Cl2N3O6 — CID 19122112

About [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (PubChem CID 19122112) has the molecular formula C25H17Cl2N3O6 and a molecular weight of 526.33 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• PubChem CID: 19122112
• Molecular Formula: C25H17Cl2N3O6
• Molecular Weight: 526.33 g/mol
• Exact Mass: 525.05
• IUPAC Name: [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate
• SMILES: CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc([N+](=O)[O-])cc2)cc1Cl
• InChI: InChI=1S/C25H17Cl2N3O6/c1-2-34-23-19(26)9-14(10-20(23)27)25(31)35-16-7-8-17-21(11-16)36-24(29)18(12-28)22(17)13-3-5-15(6-4-13)30(32)33/h3-11,22H,2,29H2,1H3
• InChIKey: HGRPUIFPCOSXFQ-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.33
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate (CID 19122112) is [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is CCOc1c(Cl)cc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc([N+](=O)[O-])cc2)cc1Cl.

What is the InChIKey of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

The InChIKey is HGRPUIFPCOSXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2N3O6/c1-2-34-23-19(26)9-14(10-20(23)27)25(31)35-16-7-8-17-21(11-16)36-24(29)18(12-28)22(17)13-3-5-15(6-4-13)30(32)33/h3-11,22H,2,29H2,1H3.

What are the key properties of [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate?

[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate has a molecular weight of 526.33 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 3,5-dichloro-4-ethoxybenzoate is sourced from PubChem (CID 19122112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).