8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid

C31H33F2NO5 — CID 123944681

About 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid

8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid (PubChem CID 123944681) has the molecular formula C31H33F2NO5 and a molecular weight of 537.60 g/mol. Its IUPAC name is 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid
• PubChem CID: 123944681
• Molecular Formula: C31H33F2NO5
• Molecular Weight: 537.60 g/mol
• Exact Mass: 537.23
• IUPAC Name: 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid
• SMILES: Cc1cc(OCC2(F)CCOCC2)cc(C)c1-c1ccc(F)c(COC2=NCC3C(=C2)CC2C(C(=O)O)C32)c1
• InChI: InChI=1S/C31H33F2NO5/c1-17-9-22(39-16-31(33)5-7-37-8-6-31)10-18(2)27(17)19-3-4-25(32)21(11-19)15-38-26-13-20-12-23-28(24(20)14-34-26)29(23)30(35)36/h3-4,9-11,13,23-24,28-29H,5-8,12,14-16H2,1-2H3,(H,35,36)
• InChIKey: SVWJPTSQRZAJEC-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 77.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.60
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid?

The IUPAC name of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid (CID 123944681) is 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid.

What is the SMILES notation for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid?

The canonical SMILES for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid is Cc1cc(OCC2(F)CCOCC2)cc(C)c1-c1ccc(F)c(COC2=NCC3C(=C2)CC2C(C(=O)O)C32)c1.

What is the InChIKey of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid?

The InChIKey is SVWJPTSQRZAJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO5/c1-17-9-22(39-16-31(33)5-7-37-8-6-31)10-18(2)27(17)19-3-4-25(32)21(11-19)15-38-26-13-20-12-23-28(24(20)14-34-26)29(23)30(35)36/h3-4,9-11,13,23-24,28-29H,5-8,12,14-16H2,1-2H3,(H,35,36).

What are the key properties of 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid?

8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid has a molecular weight of 537.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[2-fluoro-5-[4-[(4-fluorooxan-4-yl)methoxy]-2,6-dimethylphenyl]phenyl]methoxy]-9-azatricyclo[4.4.0.02,4]deca-6,8-diene-3-carboxylic acid is sourced from PubChem (CID 123944681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).