[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate

C30H24F6O3 — CID 88967650

About [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate (PubChem CID 88967650) has the molecular formula C30H24F6O3 and a molecular weight of 546.51 g/mol. Its IUPAC name is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate.

Molecular Properties

• Compound Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate
• PubChem CID: 88967650
• Molecular Formula: C30H24F6O3
• Molecular Weight: 546.51 g/mol
• Exact Mass: 546.16
• IUPAC Name: [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate
• SMILES: CCCc1ccc(C(=O)OC2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F
• InChI: InChI=1S/C30H24F6O3/c1-2-3-16-6-9-22(29(36)24(16)31)30(37)39-17-7-4-15(5-8-17)18-10-11-19(26(33)25(18)32)20-12-13-21(23-14-38-23)28(35)27(20)34/h4,6,9-13,17,23H,2-3,5,7-8,14H2,1H3
• InChIKey: NHPKDGYJURRTJS-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 38.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.51
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate?

The IUPAC name of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate (CID 88967650) is [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate.

What is the SMILES notation for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate?

The canonical SMILES for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate is CCCc1ccc(C(=O)OC2CC=C(c3ccc(-c4ccc(C5CO5)c(F)c4F)c(F)c3F)CC2)c(F)c1F.

What is the InChIKey of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate?

The InChIKey is NHPKDGYJURRTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6O3/c1-2-3-16-6-9-22(29(36)24(16)31)30(37)39-17-7-4-15(5-8-17)18-10-11-19(26(33)25(18)32)20-12-13-21(23-14-38-23)28(35)27(20)34/h4,6,9-13,17,23H,2-3,5,7-8,14H2,1H3.

What are the key properties of [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate?

[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate has a molecular weight of 546.51 g/mol, XLogP of 8.00, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-2,3-difluorophenyl]cyclohex-3-en-1-yl] 2,3-difluoro-4-propylbenzoate is sourced from PubChem (CID 88967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).