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

C24H11Cl7N2O4 — CID 19122212

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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19122212) has the molecular formula C24H11Cl7N2O4 and a molecular weight of 639.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19122212
• Molecular Formula: C24H11Cl7N2O4
• Molecular Weight: 639.53 g/mol
• Exact Mass: 635.85
• IUPAC Name: [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: N#CC1=C(N)Oc2cc(OC(=O)COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C24H11Cl7N2O4/c25-9-1-3-11(14(26)5-9)17-12-4-2-10(6-15(12)37-24(33)13(17)7-32)36-16(34)8-35-23-21(30)19(28)18(27)20(29)22(23)31/h1-6,17H,8,33H2
• InChIKey: AJDKPNBBJFYOEA-UHFFFAOYSA-N
• XLogP: 8.46
• TPSA: 94.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.53
LogP ≤ 5	8.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19122212) is [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is N#CC1=C(N)Oc2cc(OC(=O)COc3c(Cl)c(Cl)c(Cl)c(Cl)c3Cl)ccc2C1c1ccc(Cl)cc1Cl.

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

The InChIKey is AJDKPNBBJFYOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H11Cl7N2O4/c25-9-1-3-11(14(26)5-9)17-12-4-2-10(6-15(12)37-24(33)13(17)7-32)36-16(34)8-35-23-21(30)19(28)18(27)20(29)22(23)31/h1-6,17H,8,33H2.

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

[2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 639.53 g/mol, XLogP of 8.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-cyano-4-(2,4-dichlorophenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19122212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).