[4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate

C46H44F2O6 — CID 144959744

About [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate

[4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate (PubChem CID 144959744) has the molecular formula C46H44F2O6 and a molecular weight of 730.85 g/mol. Its IUPAC name is [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate.

Molecular Properties

• Compound Name: [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate
• PubChem CID: 144959744
• Molecular Formula: C46H44F2O6
• Molecular Weight: 730.85 g/mol
• Exact Mass: 730.31
• IUPAC Name: [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate
• SMILES: C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(O/C(=C\CCCC)C(=C)C)c(F)c4)c(F)c3)cc2)cc1OC(C=C)=C1CCC1
• InChI: InChI=1S/C46H44F2O6/c1-6-9-10-14-41(30(4)5)53-42-25-20-35(29-39(42)48)37-23-19-34(28-38(37)47)32-17-21-36(22-18-32)51-46(50)26-16-31-15-24-43(54-45(49)8-3)44(27-31)52-40(7-2)33-12-11-13-33/h7-8,14-15,17-25,27-29H,2-4,6,9-13,16,26H2,1,5H3/b41-14-
• InChIKey: HXYRLMZCVZYMKA-QVGWBTEESA-N
• XLogP: 11.96
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.85
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate?

The IUPAC name of [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate (CID 144959744) is [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate.

What is the SMILES notation for [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate?

The canonical SMILES for [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate is C=CC(=O)Oc1ccc(CCC(=O)Oc2ccc(-c3ccc(-c4ccc(O/C(=C\CCCC)C(=C)C)c(F)c4)c(F)c3)cc2)cc1OC(C=C)=C1CCC1.

What is the InChIKey of [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate?

The InChIKey is HXYRLMZCVZYMKA-QVGWBTEESA-N. The full InChI is InChI=1S/C46H44F2O6/c1-6-9-10-14-41(30(4)5)53-42-25-20-35(29-39(42)48)37-23-19-34(28-38(37)47)32-17-21-36(22-18-32)51-46(50)26-16-31-15-24-43(54-45(49)8-3)44(27-31)52-40(7-2)33-12-11-13-33/h7-8,14-15,17-25,27-29H,2-4,6,9-13,16,26H2,1,5H3/b41-14-.

What are the key properties of [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate?

[4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate has a molecular weight of 730.85 g/mol, XLogP of 11.96, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-fluoro-4-[3-fluoro-4-[(3Z)-2-methylocta-1,3-dien-3-yl]oxyphenyl]phenyl]phenyl] 3-[3-(1-cyclobutylideneprop-2-enoxy)-4-prop-2-enoyloxyphenyl]propanoate is sourced from PubChem (CID 144959744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).