2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

C28H26F2O4 — CID 155988925

About 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid

2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155988925) has the molecular formula C28H26F2O4 and a molecular weight of 464.51 g/mol. Its IUPAC name is 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 155988925
• Molecular Formula: C28H26F2O4
• Molecular Weight: 464.51 g/mol
• Exact Mass: 464.18
• IUPAC Name: 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O
• InChI: InChI=1S/C28H26F2O4/c1-17(2)22-15-23(18-7-4-3-5-8-18)26(19-11-13-20(29)14-12-19)34-27(22)21-9-6-10-24(30)28(21)33-16-25(31)32/h3-14,22-23,26-27H,1,15-16H2,2H3,(H,31,32)/t22-,23-,26+,27-/m1/s1
• InChIKey: QHOKOLAEFRAIDE-JUIYCPNDSA-N
• XLogP: 6.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.51
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The IUPAC name of 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155988925) is 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2)[C@H](c2ccc(F)cc2)O[C@@H]1c1cccc(F)c1OCC(=O)O.

What is the InChIKey of 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

The InChIKey is QHOKOLAEFRAIDE-JUIYCPNDSA-N. The full InChI is InChI=1S/C28H26F2O4/c1-17(2)22-15-23(18-7-4-3-5-8-18)26(19-11-13-20(29)14-12-19)34-27(22)21-9-6-10-24(30)28(21)33-16-25(31)32/h3-14,22-23,26-27H,1,15-16H2,2H3,(H,31,32)/t22-,23-,26+,27-/m1/s1.

What are the key properties of 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid?

2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid has a molecular weight of 464.51 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-fluoro-6-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid is sourced from PubChem (CID 155988925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).