[4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate

C68H52F2O12 — CID 59770718

About [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate

[4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate (PubChem CID 59770718) has the molecular formula C68H52F2O12 and a molecular weight of 1099.15 g/mol. Its IUPAC name is [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate
• PubChem CID: 59770718
• Molecular Formula: C68H52F2O12
• Molecular Weight: 1099.15 g/mol
• Exact Mass: 1098.34
• IUPAC Name: [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate
• SMILES: C=C(F)C(=O)Oc1ccc(OCOc2ccc(-c3ccc(OCOc4cc(-c5c(OCOc6ccc(-c7ccc(OCOc8ccc(OC(=O)C(=C)F)cc8)cc7)cc6)ccc6cc(C)ccc56)c5ccc(C)cc5c4)cc3)cc2)cc1
• InChI: InChI=1S/C68H52F2O12/c1-43-6-33-63-51(35-43)15-34-65(80-42-78-56-22-13-50(14-23-56)48-9-18-54(19-10-48)74-40-76-58-26-30-60(31-27-58)82-68(72)46(4)70)66(63)64-38-61(37-52-36-44(2)5-32-62(52)64)79-41-77-55-20-11-49(12-21-55)47-7-16-53(17-8-47)73-39-75-57-24-28-59(29-25-57)81-67(71)45(3)69/h5-38H,3-4,39-42H2,1-2H3
• InChIKey: JTABHUONUMGEFC-UHFFFAOYSA-N
• XLogP: 16.05
• TPSA: 126.44 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1099.15
LogP ≤ 5	16.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate?

The IUPAC name of [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate (CID 59770718) is [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate.

What is the SMILES notation for [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate?

The canonical SMILES for [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate is C=C(F)C(=O)Oc1ccc(OCOc2ccc(-c3ccc(OCOc4cc(-c5c(OCOc6ccc(-c7ccc(OCOc8ccc(OC(=O)C(=C)F)cc8)cc7)cc6)ccc6cc(C)ccc56)c5ccc(C)cc5c4)cc3)cc2)cc1.

What is the InChIKey of [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate?

The InChIKey is JTABHUONUMGEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52F2O12/c1-43-6-33-63-51(35-43)15-34-65(80-42-78-56-22-13-50(14-23-56)48-9-18-54(19-10-48)74-40-76-58-26-30-60(31-27-58)82-68(72)46(4)70)66(63)64-38-61(37-52-36-44(2)5-32-62(52)64)79-41-77-55-20-11-49(12-21-55)47-7-16-53(17-8-47)73-39-75-57-24-28-59(29-25-57)81-67(71)45(3)69/h5-38H,3-4,39-42H2,1-2H3.

What are the key properties of [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate?

[4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate has a molecular weight of 1099.15 g/mol, XLogP of 16.05, 23 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4-[[1-[3-[[4-[4-[[4-(2-fluoroprop-2-enoyloxy)phenoxy]methoxy]phenyl]phenoxy]methoxy]-6-methylnaphthalen-1-yl]-6-methylnaphthalen-2-yl]oxymethoxy]phenyl]phenoxy]methoxy]phenyl] 2-fluoroprop-2-enoate is sourced from PubChem (CID 59770718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).