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

C31H31FN2O6 — CID 19123307

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (PubChem CID 19123307) 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-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
• PubChem CID: 19123307
• Molecular Formula: C31H31FN2O6
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.22
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(F)cc4)ccc32)cc1OC
• InChI: InChI=1S/C31H31FN2O6/c1-4-5-6-15-37-26-14-7-20(16-28(26)36-3)29-24-13-12-23(17-27(24)40-30(34)25(29)18-33)39-31(35)19(2)38-22-10-8-21(32)9-11-22/h7-14,16-17,19,29H,4-6,15,34H2,1-3H3
• InChIKey: CNDJASDTNPWOBN-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	5.99
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-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate (CID 19123307) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C(C)Oc4ccc(F)cc4)ccc32)cc1OC.

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

The InChIKey is CNDJASDTNPWOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O6/c1-4-5-6-15-37-26-14-7-20(16-28(26)36-3)29-24-13-12-23(17-27(24)40-30(34)25(29)18-33)39-31(35)19(2)38-22-10-8-21(32)9-11-22/h7-14,16-17,19,29H,4-6,15,34H2,1-3H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate has a molecular weight of 546.60 g/mol, XLogP of 5.99, 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-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 19123307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).