(2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

C23H24F2O4 — CID 87842252

About (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid

(2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 87842252) has the molecular formula C23H24F2O4 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 87842252
• Molecular Formula: C23H24F2O4
• Molecular Weight: 402.44 g/mol
• Exact Mass: 402.16
• IUPAC Name: (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCO[C@@H](Cc1ccc(OC/C=C(\C)C#CC2(F)C=CC=C(F)C2)cc1)C(=O)O
• InChI: InChI=1S/C23H24F2O4/c1-3-28-21(22(26)27)15-18-6-8-20(9-7-18)29-14-11-17(2)10-13-23(25)12-4-5-19(24)16-23/h4-9,11-12,21H,3,14-16H2,1-2H3,(H,26,27)/b17-11+/t21-,23?/m0/s1
• InChIKey: QSXPIVXJOKEOGW-UICFQJRISA-N
• XLogP: 4.57
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.44
LogP ≤ 5	4.57
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-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid (CID 87842252) is (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for (2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)C#CC2(F)C=CC=C(F)C2)cc1)C(=O)O.

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

The InChIKey is QSXPIVXJOKEOGW-UICFQJRISA-N. The full InChI is InChI=1S/C23H24F2O4/c1-3-28-21(22(26)27)15-18-6-8-20(9-7-18)29-14-11-17(2)10-13-23(25)12-4-5-19(24)16-23/h4-9,11-12,21H,3,14-16H2,1-2H3,(H,26,27)/b17-11+/t21-,23?/m0/s1.

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

(2S)-3-[4-[(E)-5-(1,5-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 402.44 g/mol, XLogP of 4.57, 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-difluorocyclohexa-2,4-dien-1-yl)-3-methylpent-2-en-4-ynoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 87842252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).