2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate

C28H28F2O7 — CID 59637633

About 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate

2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate (PubChem CID 59637633) has the molecular formula C28H28F2O7 and a molecular weight of 514.52 g/mol. Its IUPAC name is 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate.

Molecular Properties

• Compound Name: 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate
• PubChem CID: 59637633
• Molecular Formula: C28H28F2O7
• Molecular Weight: 514.52 g/mol
• Exact Mass: 514.18
• IUPAC Name: 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate
• SMILES: CCC(O)C(O)C(O)COC(=O)COc1cccc(CC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1
• InChI: InChI=1S/C28H28F2O7/c1-2-24(31)28(35)26(33)15-37-27(34)16-36-21-8-3-5-17(11-21)12-25(32)22-14-19(9-10-23(22)30)18-6-4-7-20(29)13-18/h3-11,13-14,24,26,28,31,33,35H,2,12,15-16H2,1H3
• InChIKey: NLOKYXFSWYVDAI-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 113.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.52
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate?

The IUPAC name of 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate (CID 59637633) is 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate.

What is the SMILES notation for 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate?

The canonical SMILES for 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate is CCC(O)C(O)C(O)COC(=O)COc1cccc(CC(=O)c2cc(-c3cccc(F)c3)ccc2F)c1.

What is the InChIKey of 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate?

The InChIKey is NLOKYXFSWYVDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2O7/c1-2-24(31)28(35)26(33)15-37-27(34)16-36-21-8-3-5-17(11-21)12-25(32)22-14-19(9-10-23(22)30)18-6-4-7-20(29)13-18/h3-11,13-14,24,26,28,31,33,35H,2,12,15-16H2,1H3.

What are the key properties of 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate?

2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate has a molecular weight of 514.52 g/mol, XLogP of 3.47, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4-trihydroxyhexyl 2-[3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]-2-oxoethyl]phenoxy]acetate is sourced from PubChem (CID 59637633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).