[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate

C31H31FN2O6 — CID 19123386

About [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (PubChem CID 19123386) has the molecular formula C31H31FN2O6 and a molecular weight of 546.60 g/mol. Its IUPAC name is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• PubChem CID: 19123386
• Molecular Formula: C31H31FN2O6
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.22
• IUPAC Name: [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate
• SMILES: COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)ccc1OCCC(C)C
• InChI: InChI=1S/C31H31FN2O6/c1-18(2)13-14-37-26-12-9-20(15-28(26)36-4)29-22-11-10-21(16-27(22)40-30(34)23(29)17-33)39-31(35)19(3)38-25-8-6-5-7-24(25)32/h5-12,15-16,18-19,29H,13-14,34H2,1-4H3
• InChIKey: ZPAMJGQFPIWIGG-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.85
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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate (CID 19123386) is [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate.

What is the SMILES notation for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

The canonical SMILES for [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccccc4F)ccc32)ccc1OCCC(C)C.

What is the InChIKey of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

The InChIKey is ZPAMJGQFPIWIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O6/c1-18(2)13-14-37-26-12-9-20(15-28(26)36-4)29-22-11-10-21(16-27(22)40-30(34)23(29)17-33)39-31(35)19(3)38-25-8-6-5-7-24(25)32/h5-12,15-16,18-19,29H,13-14,34H2,1-4H3.

What are the key properties of [2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate?

[2-amino-3-cyano-4-[3-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate has a molecular weight of 546.60 g/mol, XLogP of 5.85, 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-methoxy-4-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-(2-fluorophenoxy)propanoate is sourced from PubChem (CID 19123386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).