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

C22H16F5IN2O5 — CID 126042793

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

ethyl 2-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126042793) has the molecular formula C22H16F5IN2O5 and a molecular weight of 610.27 g/mol. Its IUPAC name is ethyl 2-[4-iodo-2-methoxy-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-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126042793
• Molecular Formula: C22H16F5IN2O5
• Molecular Weight: 610.27 g/mol
• Exact Mass: 610.00
• IUPAC Name: ethyl 2-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)cc1OC
• InChI: InChI=1S/C22H16F5IN2O5/c1-4-34-14(31)8-35-21-10(5-11(28)7-13(21)33-3)6-12-9(2)29-30(22(12)32)20-18(26)16(24)15(23)17(25)19(20)27/h5-7H,4,8H2,1-3H3/b12-6-
• InChIKey: RCNMXCSFMBLUOL-SDQBBNPISA-N
• XLogP: 4.74
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.27
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[4-iodo-2-methoxy-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-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (CID 126042793) is ethyl 2-[4-iodo-2-methoxy-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-[4-iodo-2-methoxy-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-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is CCOC(=O)COc1c(/C=C2\C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc(I)cc1OC.

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

The InChIKey is RCNMXCSFMBLUOL-SDQBBNPISA-N. The full InChI is InChI=1S/C22H16F5IN2O5/c1-4-34-14(31)8-35-21-10(5-11(28)7-13(21)33-3)6-12-9(2)29-30(22(12)32)20-18(26)16(24)15(23)17(25)19(20)27/h5-7H,4,8H2,1-3H3/b12-6-.

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

ethyl 2-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 610.27 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-iodo-2-methoxy-6-[(Z)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126042793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).