[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

C28H19F5N2O6 — CID 19124211

About [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (PubChem CID 19124211) has the molecular formula C28H19F5N2O6 and a molecular weight of 574.46 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• PubChem CID: 19124211
• Molecular Formula: C28H19F5N2O6
• Molecular Weight: 574.46 g/mol
• Exact Mass: 574.12
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
• SMILES: C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1OC
• InChI: InChI=1S/C28H19F5N2O6/c1-3-8-38-17-7-4-13(9-19(17)37-2)21-15-6-5-14(10-18(15)41-28(35)16(21)11-34)40-20(36)12-39-27-25(32)23(30)22(29)24(31)26(27)33/h3-7,9-10,21H,1,8,12,35H2,2H3
• InChIKey: PNZYHPCDEGINNF-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate (CID 19124211) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate.

What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(F)c(F)c(F)c(F)c4F)ccc32)cc1OC.

What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

The InChIKey is PNZYHPCDEGINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F5N2O6/c1-3-8-38-17-7-4-13(9-19(17)37-2)21-15-6-5-14(10-18(15)41-28(35)16(21)11-34)40-20(36)12-39-27-25(32)23(30)22(29)24(31)26(27)33/h3-7,9-10,21H,1,8,12,35H2,2H3.

What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate?

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate has a molecular weight of 574.46 g/mol, XLogP of 5.16, 9 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-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate is sourced from PubChem (CID 19124211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).