4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide

C26H19F2IN2O4 — CID 58146030

About 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide (PubChem CID 58146030) has the molecular formula C26H19F2IN2O4 and a molecular weight of 588.35 g/mol. Its IUPAC name is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide.

Molecular Properties

• Compound Name: 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide
• PubChem CID: 58146030
• Molecular Formula: C26H19F2IN2O4
• Molecular Weight: 588.35 g/mol
• Exact Mass: 588.04
• IUPAC Name: 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide
• SMILES: Cc1nocc1C(=O)Cc1cccc(Oc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)c1
• InChI: InChI=1S/C26H19F2IN2O4/c1-14-21(13-34-31-14)23(32)8-15-3-2-4-20(7-15)35-24-11-18(27)10-17(25(24)26(30)33)9-16-5-6-19(29)12-22(16)28/h2-7,10-13H,8-9H2,1H3,(H2,30,33)
• InChIKey: VIGWELGOIRDZQY-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 95.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.35
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide?

The IUPAC name of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide (CID 58146030) is 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide.

What is the SMILES notation for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide?

The canonical SMILES for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide is Cc1nocc1C(=O)Cc1cccc(Oc2cc(F)cc(Cc3ccc(I)cc3F)c2C(N)=O)c1.

What is the InChIKey of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide?

The InChIKey is VIGWELGOIRDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2IN2O4/c1-14-21(13-34-31-14)23(32)8-15-3-2-4-20(7-15)35-24-11-18(27)10-17(25(24)26(30)33)9-16-5-6-19(29)12-22(16)28/h2-7,10-13H,8-9H2,1H3,(H2,30,33).

What are the key properties of 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide?

4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide has a molecular weight of 588.35 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-[3-[2-(3-methyl-1,2-oxazol-4-yl)-2-oxoethyl]phenoxy]benzamide is sourced from PubChem (CID 58146030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).