2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid

C28H24BrClF2O4 — CID 155989326

About 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid

2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid (PubChem CID 155989326) has the molecular formula C28H24BrClF2O4 and a molecular weight of 577.85 g/mol. Its IUPAC name is 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid
• PubChem CID: 155989326
• Molecular Formula: C28H24BrClF2O4
• Molecular Weight: 577.85 g/mol
• Exact Mass: 576.05
• IUPAC Name: 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2cccc(F)c2)O[C@@H]1c1c(F)ccc(Br)c1OCC(=O)O
• InChI: InChI=1S/C28H24BrClF2O4/c1-15(2)20-13-21(16-5-3-7-18(30)11-16)26(17-6-4-8-19(31)12-17)36-27(20)25-23(32)10-9-22(29)28(25)35-14-24(33)34/h3-12,20-21,26-27H,1,13-14H2,2H3,(H,33,34)/t20-,21-,26+,27+/m1/s1
• InChIKey: XKLJOJGEORNGBI-UXUXNBJMSA-N
• XLogP: 8.02
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.85
LogP ≤ 5	8.02
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-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid?

The IUPAC name of 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid (CID 155989326) is 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid.

What is the SMILES notation for 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid?

The canonical SMILES for 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2cccc(Cl)c2)[C@H](c2cccc(F)c2)O[C@@H]1c1c(F)ccc(Br)c1OCC(=O)O.

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

The InChIKey is XKLJOJGEORNGBI-UXUXNBJMSA-N. The full InChI is InChI=1S/C28H24BrClF2O4/c1-15(2)20-13-21(16-5-3-7-18(30)11-16)26(17-6-4-8-19(31)12-17)36-27(20)25-23(32)10-9-22(29)28(25)35-14-24(33)34/h3-12,20-21,26-27H,1,13-14H2,2H3,(H,33,34)/t20-,21-,26+,27+/m1/s1.

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

2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid has a molecular weight of 577.85 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-bromo-2-[(2S,3R,5R,6R)-5-(3-chlorophenyl)-6-(3-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-3-fluorophenoxy]acetic acid is sourced from PubChem (CID 155989326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).