3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

C23H21F2IO4 — CID 10279871

About 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid

3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (PubChem CID 10279871) has the molecular formula C23H21F2IO4 and a molecular weight of 526.32 g/mol. Its IUPAC name is 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• PubChem CID: 10279871
• Molecular Formula: C23H21F2IO4
• Molecular Weight: 526.32 g/mol
• Exact Mass: 526.05
• IUPAC Name: 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C(/C)C#Cc2cc(F)cc(F)c2)c(I)c1)C(=O)O
• InChI: InChI=1S/C23H21F2IO4/c1-3-29-22(23(27)28)13-17-6-7-21(20(26)12-17)30-9-8-15(2)4-5-16-10-18(24)14-19(25)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/b15-8-
• InChIKey: ZMENIYPJLAYTIQ-NVNXTCNLSA-N
• XLogP: 4.98
• 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	526.32
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid (CID 10279871) is 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid.

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

The canonical SMILES for 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C(/C)C#Cc2cc(F)cc(F)c2)c(I)c1)C(=O)O.

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

The InChIKey is ZMENIYPJLAYTIQ-NVNXTCNLSA-N. The full InChI is InChI=1S/C23H21F2IO4/c1-3-29-22(23(27)28)13-17-6-7-21(20(26)12-17)30-9-8-15(2)4-5-16-10-18(24)14-19(25)11-16/h6-8,10-12,14,22H,3,9,13H2,1-2H3,(H,27,28)/b15-8-.

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

3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid has a molecular weight of 526.32 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(Z)-5-(3,5-difluorophenyl)-3-methylpent-2-en-4-ynoxy]-3-iodophenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 10279871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).