[4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate

C26H18ClF4NO4 — CID 90214731

About [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate

[4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate (PubChem CID 90214731) has the molecular formula C26H18ClF4NO4 and a molecular weight of 519.88 g/mol. Its IUPAC name is [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate
• PubChem CID: 90214731
• Molecular Formula: C26H18ClF4NO4
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.09
• IUPAC Name: [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate
• SMILES: CC(c1ccc(-c2ccc(OC(=O)O)c(F)c2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F
• InChI: InChI=1S/C26H18ClF4NO4/c1-14(25(35,26(29,30)31)20-4-2-3-17-13-32-10-9-19(17)20)18-7-5-15(11-21(18)27)16-6-8-23(22(28)12-16)36-24(33)34/h2-14,35H,1H3,(H,33,34)
• InChIKey: HHKDSYWEZXWUIT-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 79.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate?

The IUPAC name of [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate (CID 90214731) is [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate.

What is the SMILES notation for [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate?

The canonical SMILES for [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate is CC(c1ccc(-c2ccc(OC(=O)O)c(F)c2)cc1Cl)C(O)(c1cccc2cnccc12)C(F)(F)F.

What is the InChIKey of [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate?

The InChIKey is HHKDSYWEZXWUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClF4NO4/c1-14(25(35,26(29,30)31)20-4-2-3-17-13-32-10-9-19(17)20)18-7-5-15(11-21(18)27)16-6-8-23(22(28)12-16)36-24(33)34/h2-14,35H,1H3,(H,33,34).

What are the key properties of [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate?

[4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate has a molecular weight of 519.88 g/mol, XLogP of 7.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate is sourced from PubChem (CID 90214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).