2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone

C19H16F2INO5 — CID 159284362

About 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone

2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone (PubChem CID 159284362) has the molecular formula C19H16F2INO5 and a molecular weight of 503.24 g/mol. Its IUPAC name is 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone.

Molecular Properties

• Compound Name: 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
• PubChem CID: 159284362
• Molecular Formula: C19H16F2INO5
• Molecular Weight: 503.24 g/mol
• Exact Mass: 503.00
• IUPAC Name: 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone
• SMILES: O=C(COCC(O)CO)c1cc2ocnc2c(F)c1Cc1ccc(I)cc1F
• InChI: InChI=1S/C19H16F2INO5/c20-15-4-11(22)2-1-10(15)3-14-13(16(26)8-27-7-12(25)6-24)5-17-19(18(14)21)23-9-28-17/h1-2,4-5,9,12,24-25H,3,6-8H2
• InChIKey: ULJHVJMIUOMMMI-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 92.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.24
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone?

The IUPAC name of 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone (CID 159284362) is 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone.

What is the SMILES notation for 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone?

The canonical SMILES for 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone is O=C(COCC(O)CO)c1cc2ocnc2c(F)c1Cc1ccc(I)cc1F.

What is the InChIKey of 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone?

The InChIKey is ULJHVJMIUOMMMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2INO5/c20-15-4-11(22)2-1-10(15)3-14-13(16(26)8-27-7-12(25)6-24)5-17-19(18(14)21)23-9-28-17/h1-2,4-5,9,12,24-25H,3,6-8H2.

What are the key properties of 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone?

2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone has a molecular weight of 503.24 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydroxypropoxy)-1-[4-fluoro-5-[(2-fluoro-4-iodophenyl)methyl]-1,3-benzoxazol-6-yl]ethanone is sourced from PubChem (CID 159284362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).