[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

C37H31FN2O6 — CID 19130029

About [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (PubChem CID 19130029) has the molecular formula C37H31FN2O6 and a molecular weight of 618.66 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• PubChem CID: 19130029
• Molecular Formula: C37H31FN2O6
• Molecular Weight: 618.66 g/mol
• Exact Mass: 618.22
• IUPAC Name: [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate
• SMILES: CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)ccc1OCc1ccccc1F
• InChI: InChI=1S/C37H31FN2O6/c1-5-42-33-16-23(10-13-30(33)43-19-24-8-6-7-9-29(24)38)34-26-12-11-25(17-32(26)46-36(40)28(34)18-39)44-37(41)35-22(4)27-14-20(2)21(3)15-31(27)45-35/h6-17,34H,5,19,40H2,1-4H3
• InChIKey: IEYZAVFDKAQCBJ-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 116.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.66
LogP ≤ 5	7.91
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] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The IUPAC name of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate (CID 19130029) is [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The canonical SMILES for [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is CCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4oc5cc(C)c(C)cc5c4C)ccc32)ccc1OCc1ccccc1F.

What is the InChIKey of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

The InChIKey is IEYZAVFDKAQCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31FN2O6/c1-5-42-33-16-23(10-13-30(33)43-19-24-8-6-7-9-29(24)38)34-26-12-11-25(17-32(26)46-36(40)28(34)18-39)44-37(41)35-22(4)27-14-20(2)21(3)15-31(27)45-35/h6-17,34H,5,19,40H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate?

[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 3,5,6-trimethyl-1-benzofuran-2-carboxylate has a molecular weight of 618.66 g/mol, XLogP of 7.91, 8 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] 3,5,6-trimethyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 19130029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).