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

C29H27N3O7 — CID 19125595

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (PubChem CID 19125595) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• PubChem CID: 19125595
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)cc1
• InChI: InChI=1S/C29H27N3O7/c1-2-3-6-15-36-20-11-9-19(10-12-20)28-22-14-13-21(16-26(22)39-29(31)23(28)17-30)38-27(33)18-37-25-8-5-4-7-24(25)32(34)35/h4-5,7-14,16,28H,2-3,6,15,18,31H2,1H3
• InChIKey: BKWKJTRXUUNCLN-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 146.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	5.37
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-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate (CID 19125595) is [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4[N+](=O)[O-])ccc32)cc1.

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

The InChIKey is BKWKJTRXUUNCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-2-3-6-15-36-20-11-9-19(10-12-20)28-22-14-13-21(16-26(22)39-29(31)23(28)17-30)38-27(33)18-37-25-8-5-4-7-24(25)32(34)35/h4-5,7-14,16,28H,2-3,6,15,18,31H2,1H3.

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

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate has a molecular weight of 529.55 g/mol, XLogP of 5.37, 11 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-pentoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 19125595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).