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

C26H17Cl5N2O6 — CID 19123091

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

[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19123091) has the molecular formula C26H17Cl5N2O6 and a molecular weight of 630.69 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19123091
• Molecular Formula: C26H17Cl5N2O6
• Molecular Weight: 630.69 g/mol
• Exact Mass: 627.95
• IUPAC Name: [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)c1
• InChI: InChI=1S/C26H17Cl5N2O6/c1-35-11-4-6-16(36-2)14(7-11)19-13-5-3-12(8-17(13)39-26(33)15(19)9-32)38-18(34)10-37-25-23(30)21(28)20(27)22(29)24(25)31/h3-8,19H,10,33H2,1-2H3
• InChIKey: LZRXKLNHFQTSSM-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.69
LogP ≤ 5	7.17
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': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19123091) is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)c1.

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

The InChIKey is LZRXKLNHFQTSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl5N2O6/c1-35-11-4-6-16(36-2)14(7-11)19-13-5-3-12(8-17(13)39-26(33)15(19)9-32)38-18(34)10-37-25-23(30)21(28)20(27)22(29)24(25)31/h3-8,19H,10,33H2,1-2H3.

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

[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 630.69 g/mol, XLogP of 7.17, 7 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-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19123091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).