8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one

C28H27F5O3 — CID 134191016

About 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one

8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one (PubChem CID 134191016) has the molecular formula C28H27F5O3 and a molecular weight of 506.51 g/mol. Its IUPAC name is 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one.

Molecular Properties

• Compound Name: 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one
• PubChem CID: 134191016
• Molecular Formula: C28H27F5O3
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.19
• IUPAC Name: 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one
• SMILES: C=CCC/C=C/CCc1ccc(C(F)(F)C(F)(F)c2cc3ccc(OCCC)c(F)c3c(=O)o2)cc1
• InChI: InChI=1S/C28H27F5O3/c1-3-5-6-7-8-9-10-19-11-14-21(15-12-19)27(30,31)28(32,33)23-18-20-13-16-22(35-17-4-2)25(29)24(20)26(34)36-23/h3,7-8,11-16,18H,1,4-6,9-10,17H2,2H3/b8-7+
• InChIKey: VPWGLAUMSQECHM-BQYQJAHWSA-N
• XLogP: 8.06
• TPSA: 39.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one?

The IUPAC name of 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one (CID 134191016) is 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one.

What is the SMILES notation for 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one?

The canonical SMILES for 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one is C=CCC/C=C/CCc1ccc(C(F)(F)C(F)(F)c2cc3ccc(OCCC)c(F)c3c(=O)o2)cc1.

What is the InChIKey of 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one?

The InChIKey is VPWGLAUMSQECHM-BQYQJAHWSA-N. The full InChI is InChI=1S/C28H27F5O3/c1-3-5-6-7-8-9-10-19-11-14-21(15-12-19)27(30,31)28(32,33)23-18-20-13-16-22(35-17-4-2)25(29)24(20)26(34)36-23/h3,7-8,11-16,18H,1,4-6,9-10,17H2,2H3/b8-7+.

What are the key properties of 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one?

8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one has a molecular weight of 506.51 g/mol, XLogP of 8.06, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one is sourced from PubChem (CID 134191016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).