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

C30H25Cl5N2O6 — CID 19123331

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (PubChem CID 19123331) has the molecular formula C30H25Cl5N2O6 and a molecular weight of 686.80 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

Molecular Properties

• Compound Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• PubChem CID: 19123331
• Molecular Formula: C30H25Cl5N2O6
• Molecular Weight: 686.80 g/mol
• Exact Mass: 684.02
• IUPAC Name: [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
• SMILES: CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1OC
• InChI: InChI=1S/C30H25Cl5N2O6/c1-3-4-5-10-40-19-9-6-15(11-21(19)39-2)23-17-8-7-16(12-20(17)43-30(37)18(23)13-36)42-22(38)14-41-29-27(34)25(32)24(31)26(33)28(29)35/h6-9,11-12,23H,3-5,10,14,37H2,1-2H3
• InChIKey: CNEVVLRMEPUTRX-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 113.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.80
LogP ≤ 5	8.73
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': '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-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate?

The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate (CID 19123331) is [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate.

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

The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate is CCCCCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(Cl)c(Cl)c(Cl)c(Cl)c4Cl)ccc32)cc1OC.

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

The InChIKey is CNEVVLRMEPUTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25Cl5N2O6/c1-3-4-5-10-40-19-9-6-15(11-21(19)39-2)23-17-8-7-16(12-20(17)43-30(37)18(23)13-36)42-22(38)14-41-29-27(34)25(32)24(31)26(33)28(29)35/h6-9,11-12,23H,3-5,10,14,37H2,1-2H3.

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

[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate has a molecular weight of 686.80 g/mol, XLogP of 8.73, 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-(2,3,4,5,6-pentachlorophenoxy)acetate is sourced from PubChem (CID 19123331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).