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

C26H25F6IO6 — CID 173170751

About (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]-3-iodophenyl]-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]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 173170751) has the molecular formula C26H25F6IO6 and a molecular weight of 674.37 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]-3-iodophenyl]-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]-3-iodophenyl]-2-ethoxypropanoic acid
• PubChem CID: 173170751
• Molecular Formula: C26H25F6IO6
• Molecular Weight: 674.37 g/mol
• Exact Mass: 674.06
• IUPAC Name: (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCC=CC#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)c(I)c1)C(=O)O
• InChI: InChI=1S/C26H25F6IO6/c1-2-36-22(23(34)35)14-18-8-9-21(20(33)13-18)37-12-5-3-4-10-24(39-17-26(30,31)32)11-6-7-19(15-24)38-16-25(27,28)29/h3,5-9,11,13,22H,2,12,14-17H2,1H3,(H,34,35)/t22-,24?/m0/s1
• InChIKey: CAQZGKQEISXDLZ-OWJIYDKWSA-N
• XLogP: 6.00
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.37
LogP ≤ 5	6.00
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-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]-3-iodophenyl]-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]-3-iodophenyl]-2-ethoxypropanoic acid (CID 173170751) is (2S)-3-[4-[5-[1,5-bis(2,2,2-trifluoroethoxy)cyclohexa-2,4-dien-1-yl]pent-2-en-4-ynoxy]-3-iodophenyl]-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]-3-iodophenyl]-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]-3-iodophenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=CC#CC2(OCC(F)(F)F)C=CC=C(OCC(F)(F)F)C2)c(I)c1)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]-3-iodophenyl]-2-ethoxypropanoic acid?

The InChIKey is CAQZGKQEISXDLZ-OWJIYDKWSA-N. The full InChI is InChI=1S/C26H25F6IO6/c1-2-36-22(23(34)35)14-18-8-9-21(20(33)13-18)37-12-5-3-4-10-24(39-17-26(30,31)32)11-6-7-19(15-24)38-16-25(27,28)29/h3,5-9,11,13,22H,2,12,14-17H2,1H3,(H,34,35)/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]-3-iodophenyl]-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]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 674.37 g/mol, XLogP of 6.00, 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]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 173170751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).