(2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid

C26H26F6O4 — CID 142657642

About (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid

(2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid (PubChem CID 142657642) has the molecular formula C26H26F6O4 and a molecular weight of 516.48 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
• PubChem CID: 142657642
• Molecular Formula: C26H26F6O4
• Molecular Weight: 516.48 g/mol
• Exact Mass: 516.17
• IUPAC Name: (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid
• SMILES: CCO[C@H](C(=O)O)C(C)c1ccc(OC/C=C(\C)C#CC2(C(F)(F)F)C=CC=C(C(F)(F)F)C2)cc1
• InChI: InChI=1S/C26H26F6O4/c1-4-35-22(23(33)34)18(3)19-7-9-21(10-8-19)36-15-12-17(2)11-14-24(26(30,31)32)13-5-6-20(16-24)25(27,28)29/h5-10,12-13,18,22H,4,15-16H2,1-3H3,(H,33,34)/b17-12+/t18?,22-,24?/m0/s1
• InChIKey: FROZSSBKDLILSL-SMTSLDLTSA-N
• XLogP: 6.61
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.48
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?

The IUPAC name of (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid (CID 142657642) is (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid.

What is the SMILES notation for (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?

The canonical SMILES for (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid is CCO[C@H](C(=O)O)C(C)c1ccc(OC/C=C(\C)C#CC2(C(F)(F)F)C=CC=C(C(F)(F)F)C2)cc1.

What is the InChIKey of (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?

The InChIKey is FROZSSBKDLILSL-SMTSLDLTSA-N. The full InChI is InChI=1S/C26H26F6O4/c1-4-35-22(23(33)34)18(3)19-7-9-21(10-8-19)36-15-12-17(2)11-14-24(26(30,31)32)13-5-6-20(16-24)25(27,28)29/h5-10,12-13,18,22H,4,15-16H2,1-3H3,(H,33,34)/b17-12+/t18?,22-,24?/m0/s1.

What are the key properties of (2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid?

(2S)-3-[4-[(E)-5-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid has a molecular weight of 516.48 g/mol, XLogP of 6.61, 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-[1,5-bis(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxybutanoic acid is sourced from PubChem (CID 142657642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).