[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate

C27H24F4O4 — CID 58543699

About [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate

[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate (PubChem CID 58543699) has the molecular formula C27H24F4O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

• Compound Name: [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate
• PubChem CID: 58543699
• Molecular Formula: C27H24F4O4
• Molecular Weight: 488.48 g/mol
• Exact Mass: 488.16
• IUPAC Name: [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate
• SMILES: COc1ccc(C(C)(C)c2ccc(OC(=O)C(F)(F)c3cccc(C(F)(F)C(C)=O)c3)cc2)cc1
• InChI: InChI=1S/C27H24F4O4/c1-17(32)26(28,29)20-6-5-7-21(16-20)27(30,31)24(33)35-23-14-10-19(11-15-23)25(2,3)18-8-12-22(34-4)13-9-18/h5-16H,1-4H3
• InChIKey: HLVLBEAVUCHSDJ-UHFFFAOYSA-N
• XLogP: 6.40
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.48
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate?

The IUPAC name of [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate (CID 58543699) is [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate.

What is the SMILES notation for [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate?

The canonical SMILES for [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate is COc1ccc(C(C)(C)c2ccc(OC(=O)C(F)(F)c3cccc(C(F)(F)C(C)=O)c3)cc2)cc1.

What is the InChIKey of [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate?

The InChIKey is HLVLBEAVUCHSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4O4/c1-17(32)26(28,29)20-6-5-7-21(16-20)27(30,31)24(33)35-23-14-10-19(11-15-23)25(2,3)18-8-12-22(34-4)13-9-18/h5-16H,1-4H3.

What are the key properties of [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate?

[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate has a molecular weight of 488.48 g/mol, XLogP of 6.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 2-[3-(1,1-difluoro-2-oxopropyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 58543699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).