3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid

C25H21BrF6O6 — CID 10211037

About 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid

3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid (PubChem CID 10211037) has the molecular formula C25H21BrF6O6 and a molecular weight of 611.33 g/mol. Its IUPAC name is 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid
• PubChem CID: 10211037
• Molecular Formula: C25H21BrF6O6
• Molecular Weight: 611.33 g/mol
• Exact Mass: 610.04
• IUPAC Name: 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C(/C)C#Cc2ccc(OC(F)(F)F)cc2OC(F)(F)F)c(Br)c1)C(=O)O
• InChI: InChI=1S/C25H21BrF6O6/c1-3-35-22(23(33)34)13-16-5-9-20(19(26)12-16)36-11-10-15(2)4-6-17-7-8-18(37-24(27,28)29)14-21(17)38-25(30,31)32/h5,7-10,12,14,22H,3,11,13H2,1-2H3,(H,33,34)/b15-10-
• InChIKey: CXJMEFPBMIHNNJ-GDNBJRDFSA-N
• XLogP: 6.66
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.33
LogP ≤ 5	6.66
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 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid (CID 10211037) is 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C(/C)C#Cc2ccc(OC(F)(F)F)cc2OC(F)(F)F)c(Br)c1)C(=O)O.

What is the InChIKey of 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid?

The InChIKey is CXJMEFPBMIHNNJ-GDNBJRDFSA-N. The full InChI is InChI=1S/C25H21BrF6O6/c1-3-35-22(23(33)34)13-16-5-9-20(19(26)12-16)36-11-10-15(2)4-6-17-7-8-18(37-24(27,28)29)14-21(17)38-25(30,31)32/h5,7-10,12,14,22H,3,11,13H2,1-2H3,(H,33,34)/b15-10-.

What are the key properties of 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid?

3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid has a molecular weight of 611.33 g/mol, XLogP of 6.66, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-5-[2,4-bis(trifluoromethoxy)phenyl]-3-methylpent-2-en-4-ynoxy]-3-bromophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10211037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).