[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

C28H24ClN3O6 — CID 19125418

About [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (PubChem CID 19125418) has the molecular formula C28H24ClN3O6 and a molecular weight of 533.97 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• PubChem CID: 19125418
• Molecular Formula: C28H24ClN3O6
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
• SMILES: CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)c1
• InChI: InChI=1S/C28H24ClN3O6/c1-2-3-4-12-36-19-7-5-6-17(13-19)26-21-10-9-20(15-25(21)38-27(31)23(26)16-30)37-28(33)22-14-18(32(34)35)8-11-24(22)29/h5-11,13-15,26H,2-4,12,31H2,1H3
• InChIKey: GJQIPVJMMINGAF-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate (CID 19125418) is [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The canonical SMILES for [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is CCCCCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cc([N+](=O)[O-])ccc4Cl)ccc32)c1.

What is the InChIKey of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

The InChIKey is GJQIPVJMMINGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN3O6/c1-2-3-4-12-36-19-7-5-6-17(13-19)26-21-10-9-20(15-25(21)38-27(31)23(26)16-30)37-28(33)22-14-18(32(34)35)8-11-24(22)29/h5-11,13-15,26H,2-4,12,31H2,1H3.

What are the key properties of [2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate?

[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate has a molecular weight of 533.97 g/mol, XLogP of 6.25, 9 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-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate is sourced from PubChem (CID 19125418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).