[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate

C34H29FN2O6 — CID 19127804

About [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate (PubChem CID 19127804) has the molecular formula C34H29FN2O6 and a molecular weight of 580.61 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
• PubChem CID: 19127804
• Molecular Formula: C34H29FN2O6
• Molecular Weight: 580.61 g/mol
• Exact Mass: 580.20
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4OCC)ccc32)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C34H29FN2O6/c1-3-39-28-8-6-5-7-26(28)34(38)42-24-14-15-25-30(18-24)43-33(37)27(19-36)32(25)22-11-16-29(31(17-22)40-4-2)41-20-21-9-12-23(35)13-10-21/h5-18,32H,3-4,20,37H2,1-2H3
• InChIKey: GPBKZMPZXVGEKR-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.61
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate (CID 19127804) is [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4OCC)ccc32)ccc1OCc1ccc(F)cc1.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate?

The InChIKey is GPBKZMPZXVGEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29FN2O6/c1-3-39-28-8-6-5-7-26(28)34(38)42-24-14-15-25-30(18-24)43-33(37)27(19-36)32(25)22-11-16-29(31(17-22)40-4-2)41-20-21-9-12-23(35)13-10-21/h5-18,32H,3-4,20,37H2,1-2H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate?

[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate has a molecular weight of 580.61 g/mol, XLogP of 6.64, 10 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-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate is sourced from PubChem (CID 19127804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).