6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate

C45H40F2O6 — CID 163946248

About 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate

6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate (PubChem CID 163946248) has the molecular formula C45H40F2O6 and a molecular weight of 714.80 g/mol. Its IUPAC name is 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate.

Molecular Properties

• Compound Name: 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
• PubChem CID: 163946248
• Molecular Formula: C45H40F2O6
• Molecular Weight: 714.80 g/mol
• Exact Mass: 714.28
• IUPAC Name: 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate
• SMILES: C=CC(=O)OCCCOc1ccc(C#Cc2ccc3cc(-c4ccc(-c5ccc(OCCCCCCOC(=O)C(=C)F)c(F)c5)cc4)ccc3c2)cc1
• InChI: InChI=1S/C45H40F2O6/c1-3-44(48)52-28-8-27-50-41-22-12-33(13-23-41)9-10-34-11-14-39-30-38(20-19-37(39)29-34)35-15-17-36(18-16-35)40-21-24-43(42(47)31-40)51-25-6-4-5-7-26-53-45(49)32(2)46/h3,11-24,29-31H,1-2,4-8,25-28H2
• InChIKey: RVIJRBVLUGILBI-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.80
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate?

The IUPAC name of 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate (CID 163946248) is 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate.

What is the SMILES notation for 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate?

The canonical SMILES for 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate is C=CC(=O)OCCCOc1ccc(C#Cc2ccc3cc(-c4ccc(-c5ccc(OCCCCCCOC(=O)C(=C)F)c(F)c5)cc4)ccc3c2)cc1.

What is the InChIKey of 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate?

The InChIKey is RVIJRBVLUGILBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H40F2O6/c1-3-44(48)52-28-8-27-50-41-22-12-33(13-23-41)9-10-34-11-14-39-30-38(20-19-37(39)29-34)35-15-17-36(18-16-35)40-21-24-43(42(47)31-40)51-25-6-4-5-7-26-53-45(49)32(2)46/h3,11-24,29-31H,1-2,4-8,25-28H2.

What are the key properties of 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate?

6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate has a molecular weight of 714.80 g/mol, XLogP of 10.18, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-fluoro-4-[4-[6-[2-[4-(3-prop-2-enoyloxypropoxy)phenyl]ethynyl]naphthalen-2-yl]phenyl]phenoxy]hexyl 2-fluoroprop-2-enoate is sourced from PubChem (CID 163946248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).