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

C30H29N3O6 — CID 19125815

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

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (PubChem CID 19125815) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
• PubChem CID: 19125815
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
• SMILES: CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1
• InChI: InChI=1S/C30H29N3O6/c1-2-3-4-5-6-16-37-23-12-10-20(11-13-23)28-25-15-14-24(18-27(25)39-29(32)26(28)19-31)38-30(34)21-8-7-9-22(17-21)33(35)36/h7-15,17-18,28H,2-6,16,32H2,1H3
• InChIKey: FEROLWHZFLXTEM-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 137.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	6.38
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-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?

The IUPAC name of [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (CID 19125815) is [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate is CCCCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1.

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

The InChIKey is FEROLWHZFLXTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-2-3-4-5-6-16-37-23-12-10-20(11-13-23)28-25-15-14-24(18-27(25)39-29(32)26(28)19-31)38-30(34)21-8-7-9-22(17-21)33(35)36/h7-15,17-18,28H,2-6,16,32H2,1H3.

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

[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate has a molecular weight of 527.58 g/mol, XLogP of 6.38, 11 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-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate is sourced from PubChem (CID 19125815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).