[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate

C32H34N2O6 — CID 19123943

About [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate (PubChem CID 19123943) has the molecular formula C32H34N2O6 and a molecular weight of 542.63 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
• PubChem CID: 19123943
• Molecular Formula: C32H34N2O6
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.24
• IUPAC Name: [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate
• SMILES: CCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCC)c(OCC)c2)cc1
• InChI: InChI=1S/C32H34N2O6/c1-4-7-8-17-38-23-12-9-21(10-13-23)32(35)39-24-14-15-25-28(19-24)40-31(34)26(20-33)30(25)22-11-16-27(36-5-2)29(18-22)37-6-3/h9-16,18-19,30H,4-8,17,34H2,1-3H3
• InChIKey: JYNWWHYOJUPZMZ-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	6.49
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate (CID 19123943) is [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OCC)c(OCC)c2)cc1.

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

The InChIKey is JYNWWHYOJUPZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O6/c1-4-7-8-17-38-23-12-9-21(10-13-23)32(35)39-24-14-15-25-28(19-24)40-31(34)26(20-33)30(25)22-11-16-27(36-5-2)29(18-22)37-6-3/h9-16,18-19,30H,4-8,17,34H2,1-3H3.

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

[2-amino-3-cyano-4-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate has a molecular weight of 542.63 g/mol, XLogP of 6.49, 12 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-(3,4-diethoxyphenyl)-4H-chromen-7-yl] 4-pentoxybenzoate is sourced from PubChem (CID 19123943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).