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

C28H25BrF2O4 — CID 155988930

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

2-[6-bromo-3-fluoro-2-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (PubChem CID 155988930) has the molecular formula C28H25BrF2O4 and a molecular weight of 543.40 g/mol. Its IUPAC name is 2-[6-bromo-3-fluoro-2-[(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-[6-bromo-3-fluoro-2-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid
• PubChem CID: 155988930
• Molecular Formula: C28H25BrF2O4
• Molecular Weight: 543.40 g/mol
• Exact Mass: 542.09
• IUPAC Name: 2-[6-bromo-3-fluoro-2-[(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]1c1c(F)ccc(Br)c1OCC(=O)O
• InChI: InChI=1S/C28H25BrF2O4/c1-16(2)20-14-21(17-6-4-3-5-7-17)26(18-8-10-19(30)11-9-18)35-27(20)25-23(31)13-12-22(29)28(25)34-15-24(32)33/h3-13,20-21,26-27H,1,14-15H2,2H3,(H,32,33)/t20-,21-,26+,27+/m1/s1
• InChIKey: DRVOMESKXCTZST-UXUXNBJMSA-N
• XLogP: 7.37
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.40
LogP ≤ 5	7.37
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-[6-bromo-3-fluoro-2-[(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-[6-bromo-3-fluoro-2-[(2S,3R,5R,6R)-6-(4-fluorophenyl)-5-phenyl-3-prop-1-en-2-yloxan-2-yl]phenoxy]acetic acid (CID 155988930) is 2-[6-bromo-3-fluoro-2-[(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-[6-bromo-3-fluoro-2-[(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-[6-bromo-3-fluoro-2-[(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]1c1c(F)ccc(Br)c1OCC(=O)O.

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

The InChIKey is DRVOMESKXCTZST-UXUXNBJMSA-N. The full InChI is InChI=1S/C28H25BrF2O4/c1-16(2)20-14-21(17-6-4-3-5-7-17)26(18-8-10-19(30)11-9-18)35-27(20)25-23(31)13-12-22(29)28(25)34-15-24(32)33/h3-13,20-21,26-27H,1,14-15H2,2H3,(H,32,33)/t20-,21-,26+,27+/m1/s1.

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

2-[6-bromo-3-fluoro-2-[(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 543.40 g/mol, XLogP of 7.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-3-fluoro-2-[(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 155988930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).