5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine

C₃₃H₂₁F₇N₂O — CID 58383278

About 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine

5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine (PubChem CID 58383278) has the molecular formula C₃₃H₂₁F₇N₂O and a molecular weight of 594.53 g/mol. Its IUPAC name is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine.

Molecular Properties

• Compound Name: 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine
• PubChem CID: 58383278
• Molecular Formula: C₃₃H₂₁F₇N₂O
• Molecular Weight: 594.53 g/mol
• Exact Mass: 594.15
• IUPAC Name: 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine
• SMILES: C=CCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1
• InChI: InChI=1S/C33H21F7N2O/c1-2-3-4-19-17-41-32(42-18-19)22-6-11-26(30(37)15-22)33(39,40)43-23-8-10-25(29(36)16-23)20-5-9-24(28(35)13-20)21-7-12-27(34)31(38)14-21/h2,5-18H,1,3-4H2
• InChIKey: XZLMPJQIECNBKF-UHFFFAOYSA-N
• XLogP: 9.42
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.53
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?

The IUPAC name of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine (CID 58383278) is 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine.

What is the SMILES notation for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?

The canonical SMILES for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine is C=CCCc1cnc(-c2ccc(C(F)(F)Oc3ccc(-c4ccc(-c5ccc(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)nc1.

What is the InChIKey of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?

The InChIKey is XZLMPJQIECNBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21F7N2O/c1-2-3-4-19-17-41-32(42-18-19)22-6-11-26(30(37)15-22)33(39,40)43-23-8-10-25(29(36)16-23)20-5-9-24(28(35)13-20)21-7-12-27(34)31(38)14-21/h2,5-18H,1,3-4H2.

What are the key properties of 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine?

5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine has a molecular weight of 594.53 g/mol, XLogP of 9.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-but-3-enyl-2-[4-[[4-[4-(3,4-difluorophenyl)-3-fluorophenyl]-3-fluorophenoxy]-difluoromethyl]-3-fluorophenyl]pyrimidine is sourced from PubChem (CID 58383278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 58383278 — identifiers, structure, computed properties (public domain)

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