ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate

C21H13F5I2N2O4 — CID 126044736

About ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate

ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126044736) has the molecular formula C21H13F5I2N2O4 and a molecular weight of 706.14 g/mol. Its IUPAC name is ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126044736
• Molecular Formula: C21H13F5I2N2O4
• Molecular Weight: 706.14 g/mol
• Exact Mass: 705.89
• IUPAC Name: ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(I)cc(I)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
• InChI: InChI=1S/C21H13F5I2N2O4/c1-3-33-13(31)7-34-20-9(4-10(27)6-12(20)28)5-11-8(2)29-30(21(11)32)19-17(25)15(23)14(22)16(24)18(19)26/h4-6H,3,7H2,1-2H3/b11-5-
• InChIKey: VGCLUUGVOOIPNS-WZUFQYTHSA-N
• XLogP: 5.34
• TPSA: 68.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.14
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (CID 126044736) is ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(I)cc(I)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C.

What is the InChIKey of ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The InChIKey is VGCLUUGVOOIPNS-WZUFQYTHSA-N. The full InChI is InChI=1S/C21H13F5I2N2O4/c1-3-33-13(31)7-34-20-9(4-10(27)6-12(20)28)5-11-8(2)29-30(21(11)32)19-17(25)15(23)14(22)16(24)18(19)26/h4-6H,3,7H2,1-2H3/b11-5-.

What are the key properties of ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 706.14 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2,4-diiodo-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126044736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).