(2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C23H21BrF2O4 — CID 90887874

About (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 90887874) has the molecular formula C23H21BrF2O4 and a molecular weight of 479.32 g/mol. Its IUPAC name is (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 90887874
• Molecular Formula: C23H21BrF2O4
• Molecular Weight: 479.32 g/mol
• Exact Mass: 478.06
• IUPAC Name: (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OCC=C(C)C#Cc2cc(F)cc(F)c2)c(Br)c1)C(=O)O
• InChI: InChI=1S/C23H21BrF2O4/c1-3-29-22(23(27)28)13-17-6-7-21(20(24)12-17)30-9-8-15(2)4-5-16-10-18(25)14-19(26)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/t22-/m0/s1
• InChIKey: QKEOMYLLGRAUSN-QFIPXVFZSA-N
• XLogP: 5.14
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.32
LogP ≤ 5	5.14
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-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 90887874) is (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OCC=C(C)C#Cc2cc(F)cc(F)c2)c(Br)c1)C(=O)O.

What is the InChIKey of (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is QKEOMYLLGRAUSN-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21BrF2O4/c1-3-29-22(23(27)28)13-17-6-7-21(20(24)12-17)30-9-8-15(2)4-5-16-10-18(25)14-19(26)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/t22-/m0/s1.

What are the key properties of (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

(2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 479.32 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[3-bromo-4-[5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 90887874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).