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

C24H19F6IO4 — CID 20590905

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

(2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 20590905) has the molecular formula C24H19F6IO4 and a molecular weight of 612.30 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• PubChem CID: 20590905
• Molecular Formula: C24H19F6IO4
• Molecular Weight: 612.30 g/mol
• Exact Mass: 612.02
• IUPAC Name: (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C24H19F6IO4/c1-2-34-21(22(32)33)13-16-7-8-20(19(31)12-16)35-9-5-3-4-6-15-10-17(23(25,26)27)14-18(11-15)24(28,29)30/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,32,33)/b5-3+/t21-/m0/s1
• InChIKey: DSJSZDJPUKFECB-GUWAZMKPSA-N
• XLogP: 6.35
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.30
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 20590905) is (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

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

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

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

The InChIKey is DSJSZDJPUKFECB-GUWAZMKPSA-N. The full InChI is InChI=1S/C24H19F6IO4/c1-2-34-21(22(32)33)13-16-7-8-20(19(31)12-16)35-9-5-3-4-6-15-10-17(23(25,26)27)14-18(11-15)24(28,29)30/h3,5,7-8,10-12,14,21H,2,9,13H2,1H3,(H,32,33)/b5-3+/t21-/m0/s1.

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

(2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 612.30 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[(E)-5-[3,5-bis(trifluoromethyl)phenyl]pent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 20590905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).