[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate

C30H24F2O6 — CID 130280856

About [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 130280856) has the molecular formula C30H24F2O6 and a molecular weight of 518.51 g/mol. Its IUPAC name is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 130280856
• Molecular Formula: C30H24F2O6
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.15
• IUPAC Name: [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2F)cc1
• InChI: InChI=1S/C30H24F2O6/c1-16(2)28(33)36-21-10-7-19(8-11-21)22-12-13-23(27(32)26(22)31)20-9-14-24(37-29(34)17(3)4)25(15-20)38-30(35)18(5)6/h7-15H,1,3,5H2,2,4,6H3
• InChIKey: DYDFCFSOWBCGEH-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 78.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate (CID 130280856) is [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(OC(=O)C(=C)C)c3)c(F)c2F)cc1.

What is the InChIKey of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is DYDFCFSOWBCGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2O6/c1-16(2)28(33)36-21-10-7-19(8-11-21)22-12-13-23(27(32)26(22)31)20-9-14-24(37-29(34)17(3)4)25(15-20)38-30(35)18(5)6/h7-15H,1,3,5H2,2,4,6H3.

What are the key properties of [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate?

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 518.51 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 130280856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).