[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate

C31H31N3O7 — CID 19125097

About [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (PubChem CID 19125097) has the molecular formula C31H31N3O7 and a molecular weight of 557.60 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
• PubChem CID: 19125097
• Molecular Formula: C31H31N3O7
• Molecular Weight: 557.60 g/mol
• Exact Mass: 557.22
• IUPAC Name: [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
• SMILES: CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1OC
• InChI: InChI=1S/C31H31N3O7/c1-3-4-5-6-7-15-39-26-14-11-20(17-28(26)38-2)29-24-13-12-23(18-27(24)41-30(33)25(29)19-32)40-31(35)21-9-8-10-22(16-21)34(36)37/h8-14,16-18,29H,3-7,15,33H2,1-2H3
• InChIKey: ARENDTRLYADDDV-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 146.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.60
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (CID 19125097) is [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?

The InChIKey is ARENDTRLYADDDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O7/c1-3-4-5-6-7-15-39-26-14-11-20(17-28(26)38-2)29-24-13-12-23(18-27(24)41-30(33)25(29)19-32)40-31(35)21-9-8-10-22(16-21)34(36)37/h8-14,16-18,29H,3-7,15,33H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?

[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate has a molecular weight of 557.60 g/mol, XLogP of 6.39, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate is sourced from PubChem (CID 19125097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).