(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C26H26F6O6 — CID 173171101

About (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 173171101) has the molecular formula C26H26F6O6 and a molecular weight of 548.48 g/mol. Its IUPAC name is (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 173171101
• Molecular Formula: C26H26F6O6
• Molecular Weight: 548.48 g/mol
• Exact Mass: 548.16
• IUPAC Name: (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCC=CC#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)cc1)C(=O)O
• InChI: InChI=1S/C26H26F6O6/c1-2-35-22(23(33)34)15-19-8-10-20(11-9-19)36-14-5-3-4-12-24(38-18-26(30,31)32)13-6-7-21(16-24)37-17-25(27,28)29/h3,5-11,13,22H,2,14-18H2,1H3,(H,33,34)/t22-,24?/m0/s1
• InChIKey: FPNFGQFNVXWDCZ-OWJIYDKWSA-N
• XLogP: 5.40
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.48
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 173171101) is (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=CC#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)cc1)C(=O)O.

What is the InChIKey of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is FPNFGQFNVXWDCZ-OWJIYDKWSA-N. The full InChI is InChI=1S/C26H26F6O6/c1-2-35-22(23(33)34)15-19-8-10-20(11-9-19)36-14-5-3-4-12-24(38-18-26(30,31)32)13-6-7-21(16-24)37-17-25(27,28)29/h3,5-11,13,22H,2,14-18H2,1H3,(H,33,34)/t22-,24?/m0/s1.

What are the key properties of (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 548.48 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173171101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).