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

C36H33FN2O6 — CID 19127704

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 19127704) has the molecular formula C36H33FN2O6 and a molecular weight of 608.67 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
• PubChem CID: 19127704
• Molecular Formula: C36H33FN2O6
• Molecular Weight: 608.67 g/mol
• Exact Mass: 608.23
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C36H33FN2O6/c1-4-41-33-17-24(11-16-31(33)43-21-25-7-5-6-8-30(25)37)34-28-15-14-27(18-32(28)45-35(39)29(34)19-38)44-36(40)23-9-12-26(13-10-23)42-20-22(2)3/h5-18,22,34H,4,20-21,39H2,1-3H3
• InChIKey: PGZKZOUYMRJSSL-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.67
LogP ≤ 5	7.28
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-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (CID 19127704) is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

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

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)ccc1OCc1ccccc1F.

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

The InChIKey is PGZKZOUYMRJSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN2O6/c1-4-41-33-17-24(11-16-31(33)43-21-25-7-5-6-8-30(25)37)34-28-15-14-27(18-32(28)45-35(39)29(34)19-38)44-36(40)23-9-12-26(13-10-23)42-20-22(2)3/h5-18,22,34H,4,20-21,39H2,1-3H3.

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

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 608.67 g/mol, XLogP of 7.28, 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-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 19127704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).