5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C23H21F3O4 — CID 91205394

About 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 91205394) has the molecular formula C23H21F3O4 and a molecular weight of 418.41 g/mol. Its IUPAC name is 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• PubChem CID: 91205394
• Molecular Formula: C23H21F3O4
• Molecular Weight: 418.41 g/mol
• Exact Mass: 418.14
• IUPAC Name: 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
• SMILES: CC1(COc2cccc(C(=CC=CC(=O)O)c3ccc(C(F)(F)F)cc3)c2)COC1
• InChI: InChI=1S/C23H21F3O4/c1-22(13-29-14-22)15-30-19-5-2-4-17(12-19)20(6-3-7-21(27)28)16-8-10-18(11-9-16)23(24,25)26/h2-12H,13-15H2,1H3,(H,27,28)
• InChIKey: HDPUFWKHWMWWNN-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The IUPAC name of 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 91205394) is 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

What is the SMILES notation for 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The canonical SMILES for 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is CC1(COc2cccc(C(=CC=CC(=O)O)c3ccc(C(F)(F)F)cc3)c2)COC1.

What is the InChIKey of 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

The InChIKey is HDPUFWKHWMWWNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O4/c1-22(13-29-14-22)15-30-19-5-2-4-17(12-19)20(6-3-7-21(27)28)16-8-10-18(11-9-16)23(24,25)26/h2-12H,13-15H2,1H3,(H,27,28).

What are the key properties of 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?

5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 418.41 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 91205394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).