[4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate

C29H25F3O7 — CID 138636445

About [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate

[4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate (PubChem CID 138636445) has the molecular formula C29H25F3O7 and a molecular weight of 542.51 g/mol. Its IUPAC name is [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate
• PubChem CID: 138636445
• Molecular Formula: C29H25F3O7
• Molecular Weight: 542.51 g/mol
• Exact Mass: 542.16
• IUPAC Name: [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1ccc(OCCOc2c(F)cc(-c3ccc(OC(=O)C(=C)C)c(OC)c3)cc2F)c(F)c1
• InChI: InChI=1S/C29H25F3O7/c1-16(2)28(33)38-20-7-9-24(21(30)15-20)36-10-11-37-27-22(31)12-19(13-23(27)32)18-6-8-25(26(14-18)35-5)39-29(34)17(3)4/h6-9,12-15H,1,3,10-11H2,2,4-5H3
• InChIKey: QSDXHTDYDGKDGT-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.51
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate?

The IUPAC name of [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate (CID 138636445) is [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate?

The canonical SMILES for [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(OCCOc2c(F)cc(-c3ccc(OC(=O)C(=C)C)c(OC)c3)cc2F)c(F)c1.

What is the InChIKey of [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate?

The InChIKey is QSDXHTDYDGKDGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3O7/c1-16(2)28(33)38-20-7-9-24(21(30)15-20)36-10-11-37-27-22(31)12-19(13-23(27)32)18-6-8-25(26(14-18)35-5)39-29(34)17(3)4/h6-9,12-15H,1,3,10-11H2,2,4-5H3.

What are the key properties of [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate?

[4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate has a molecular weight of 542.51 g/mol, XLogP of 6.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138636445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).