(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C27H25F6IO6 — CID 87842130

About (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 87842130) has the molecular formula C27H25F6IO6 and a molecular weight of 686.38 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• PubChem CID: 87842130
• Molecular Formula: C27H25F6IO6
• Molecular Weight: 686.38 g/mol
• Exact Mass: 686.06
• IUPAC Name: (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C27H25F6IO6/c1-3-37-24(25(35)36)13-19-6-7-23(22(34)12-19)38-9-8-17(2)4-5-18-10-20(39-15-26(28,29)30)14-21(11-18)40-16-27(31,32)33/h6-8,10-12,14,24H,3,9,13,15-16H2,1-2H3,(H,35,36)/b17-8+/t24-/m0/s1
• InChIKey: KWSGNLFOICWEQW-FZRLKEFVSA-N
• XLogP: 6.58
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.38
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 87842130) is (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)C#Cc2cc(OCC(F)(F)F)cc(OCC(F)(F)F)c2)c(I)c1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The InChIKey is KWSGNLFOICWEQW-FZRLKEFVSA-N. The full InChI is InChI=1S/C27H25F6IO6/c1-3-37-24(25(35)36)13-19-6-7-23(22(34)12-19)38-9-8-17(2)4-5-18-10-20(39-15-26(28,29)30)14-21(11-18)40-16-27(31,32)33/h6-8,10-12,14,24H,3,9,13,15-16H2,1-2H3,(H,35,36)/b17-8+/t24-/m0/s1.

What are the key properties of (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 686.38 g/mol, XLogP of 6.58, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(E)-5-[3,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87842130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).