2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate

C31H28F4N2O5 — CID 134544039

About 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate

2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate (PubChem CID 134544039) has the molecular formula C31H28F4N2O5 and a molecular weight of 584.57 g/mol. Its IUPAC name is 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate.

Molecular Properties

• Compound Name: 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate
• PubChem CID: 134544039
• Molecular Formula: C31H28F4N2O5
• Molecular Weight: 584.57 g/mol
• Exact Mass: 584.19
• IUPAC Name: 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate
• SMILES: O=C(O)OCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1
• InChI: InChI=1S/C31H28F4N2O5/c32-29-24-18-22(11-14-26(24)37(36-29)27-8-4-5-15-41-27)28(25(19-31(33,34)35)20-6-2-1-3-7-20)21-9-12-23(13-10-21)40-16-17-42-30(38)39/h1-3,6-7,9-14,18,27H,4-5,8,15-17,19H2,(H,38,39)
• InChIKey: GZAGNJBGXYVYQG-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 82.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.57
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate?

The IUPAC name of 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate (CID 134544039) is 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate.

What is the SMILES notation for 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate?

The canonical SMILES for 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate is O=C(O)OCCOc1ccc(C(=C(CC(F)(F)F)c2ccccc2)c2ccc3c(c2)c(F)nn3C2CCCCO2)cc1.

What is the InChIKey of 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate?

The InChIKey is GZAGNJBGXYVYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F4N2O5/c32-29-24-18-22(11-14-26(24)37(36-29)27-8-4-5-15-41-27)28(25(19-31(33,34)35)20-6-2-1-3-7-20)21-9-12-23(13-10-21)40-16-17-42-30(38)39/h1-3,6-7,9-14,18,27H,4-5,8,15-17,19H2,(H,38,39).

What are the key properties of 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate?

2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate has a molecular weight of 584.57 g/mol, XLogP of 7.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,4,4-trifluoro-1-[3-fluoro-1-(oxan-2-yl)indazol-5-yl]-2-phenylbut-1-enyl]phenoxy]ethyl hydrogen carbonate is sourced from PubChem (CID 134544039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).