1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate

C29H16F4INO5 — CID 145100592

About 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate

1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate (PubChem CID 145100592) has the molecular formula C29H16F4INO5 and a molecular weight of 661.35 g/mol. Its IUPAC name is 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate.

Molecular Properties

• Compound Name: 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
• PubChem CID: 145100592
• Molecular Formula: C29H16F4INO5
• Molecular Weight: 661.35 g/mol
• Exact Mass: 661.00
• IUPAC Name: 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate
• SMILES: N#Cc1ccc(-c2ccc(OC(=O)C(I)C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)cc2)cc1
• InChI: InChI=1S/C29H16F4INO5/c30-25-15-23(13-14-24(25)20-7-11-22(12-8-20)40-29(31,32)33)39-28(37)26(34)27(36)38-21-9-5-19(6-10-21)18-3-1-17(16-35)2-4-18/h1-15,26H
• InChIKey: XJMDYFYBVWSXKS-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 85.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.35
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate?

The IUPAC name of 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate (CID 145100592) is 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate.

What is the SMILES notation for 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate?

The canonical SMILES for 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate is N#Cc1ccc(-c2ccc(OC(=O)C(I)C(=O)Oc3ccc(-c4ccc(OC(F)(F)F)cc4)c(F)c3)cc2)cc1.

What is the InChIKey of 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate?

The InChIKey is XJMDYFYBVWSXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F4INO5/c30-25-15-23(13-14-24(25)20-7-11-22(12-8-20)40-29(31,32)33)39-28(37)26(34)27(36)38-21-9-5-19(6-10-21)18-3-1-17(16-35)2-4-18/h1-15,26H.

What are the key properties of 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate?

1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate has a molecular weight of 661.35 g/mol, XLogP of 7.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[4-(4-cyanophenyl)phenyl] 3-O-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl] 2-iodopropanedioate is sourced from PubChem (CID 145100592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).