[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

C25H15Cl5N2O5 — CID 19121096

About [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19121096) has the molecular formula C25H15Cl5N2O5 and a molecular weight of 600.67 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19121096
• Molecular Formula: C25H15Cl5N2O5
• Molecular Weight: 600.67 g/mol
• Exact Mass: 597.94
• IUPAC Name: [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1
• InChI: InChI=1S/C25H15Cl5N2O5/c1-34-12-4-2-11(3-5-12)18-14-7-6-13(8-16(14)37-25(32)15(18)9-31)36-17(33)10-35-24-22(29)20(27)19(26)21(28)23(24)30/h2-8,18H,10,32H2,1H3
• InChIKey: XQCRJMBUAZPLIU-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 103.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19121096) is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is COc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1.

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

The InChIKey is XQCRJMBUAZPLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15Cl5N2O5/c1-34-12-4-2-11(3-5-12)18-14-7-6-13(8-16(14)37-25(32)15(18)9-31)36-17(33)10-35-24-22(29)20(27)19(26)21(28)23(24)30/h2-8,18H,10,32H2,1H3.

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

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 600.67 g/mol, XLogP of 7.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19121096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).