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

C21H14F5IN2O5 — CID 126049939

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

methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (PubChem CID 126049939) has the molecular formula C21H14F5IN2O5 and a molecular weight of 596.25 g/mol. Its IUPAC name is methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• PubChem CID: 126049939
• Molecular Formula: C21H14F5IN2O5
• Molecular Weight: 596.25 g/mol
• Exact Mass: 595.99
• IUPAC Name: methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate
• SMILES: COC(=O)COc1c(I)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC
• InChI: InChI=1S/C21H14F5IN2O5/c1-8-10(4-9-5-11(27)20(12(6-9)32-2)34-7-13(30)33-3)21(31)29(28-8)19-17(25)15(23)14(22)16(24)18(19)26/h4-6H,7H2,1-3H3/b10-4+
• InChIKey: MTJYTTXKVDPEHQ-ONNFQVAWSA-N
• XLogP: 4.35
• TPSA: 77.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.25
LogP ≤ 5	4.35
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 methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate?

The IUPAC name of methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate (CID 126049939) is methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate.

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

The canonical SMILES for methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is COC(=O)COc1c(I)cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)cc1OC.

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

The InChIKey is MTJYTTXKVDPEHQ-ONNFQVAWSA-N. The full InChI is InChI=1S/C21H14F5IN2O5/c1-8-10(4-9-5-11(27)20(12(6-9)32-2)34-7-13(30)33-3)21(31)29(28-8)19-17(25)15(23)14(22)16(24)18(19)26/h4-6H,7H2,1-3H3/b10-4+.

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

methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate has a molecular weight of 596.25 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-iodo-6-methoxy-4-[(E)-[3-methyl-5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrazol-4-ylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 126049939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).