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

C34H30ClFO5 — CID 175661322

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

2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (PubChem CID 175661322) has the molecular formula C34H30ClFO5 and a molecular weight of 573.06 g/mol. Its IUPAC name is 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
• PubChem CID: 175661322
• Molecular Formula: C34H30ClFO5
• Molecular Weight: 573.06 g/mol
• Exact Mass: 572.18
• IUPAC Name: 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid
• SMILES: C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](c2ccc(F)cc2)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O
• InChI: InChI=1S/C34H30ClFO5/c1-21(2)27-19-28(26-10-6-7-11-30(26)35)33(22-12-14-23(36)15-13-22)41-34(27)29-18-25(40-24-8-4-3-5-9-24)16-17-31(29)39-20-32(37)38/h3-18,27-28,33-34H,1,19-20H2,2H3,(H,37,38)/t27-,28-,33+,34+/m1/s1
• InChIKey: OGMFJZHFKLHJJG-RJNBBFARSA-N
• XLogP: 8.91
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.06
LogP ≤ 5	8.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid (CID 175661322) is 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid.

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

The canonical SMILES for 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is C=C(C)[C@H]1C[C@H](c2ccccc2Cl)[C@H](c2ccc(F)cc2)O[C@@H]1c1cc(Oc2ccccc2)ccc1OCC(=O)O.

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

The InChIKey is OGMFJZHFKLHJJG-RJNBBFARSA-N. The full InChI is InChI=1S/C34H30ClFO5/c1-21(2)27-19-28(26-10-6-7-11-30(26)35)33(22-12-14-23(36)15-13-22)41-34(27)29-18-25(40-24-8-4-3-5-9-24)16-17-31(29)39-20-32(37)38/h3-18,27-28,33-34H,1,19-20H2,2H3,(H,37,38)/t27-,28-,33+,34+/m1/s1.

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

2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid has a molecular weight of 573.06 g/mol, XLogP of 8.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(2S,3R,5R,6R)-5-(2-chlorophenyl)-6-(4-fluorophenyl)-3-prop-1-en-2-yloxan-2-yl]-4-phenoxyphenoxy]acetic acid is sourced from PubChem (CID 175661322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).