[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate

C36H48F2N2O3 — CID 139777787

About [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate

[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate (PubChem CID 139777787) has the molecular formula C36H48F2N2O3 and a molecular weight of 594.79 g/mol. Its IUPAC name is [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate.

Molecular Properties

• Compound Name: [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
• PubChem CID: 139777787
• Molecular Formula: C36H48F2N2O3
• Molecular Weight: 594.79 g/mol
• Exact Mass: 594.36
• IUPAC Name: [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
• SMILES: CCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OCCCCCC[C@H](C)F)cc3)nc2)cc1
• InChI: InChI=1S/C36H48F2N2O3/c1-4-5-6-7-8-10-13-24-36(3,38)35(41)43-33-22-16-29(17-23-33)31-26-39-34(40-27-31)30-18-20-32(21-19-30)42-25-14-11-9-12-15-28(2)37/h16-23,26-28H,4-15,24-25H2,1-3H3/t28-,36-/m0/s1
• InChIKey: CCKRBNCXICJUJU-GOOPYHEFSA-N
• XLogP: 10.27
• TPSA: 61.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.79
LogP ≤ 5	10.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The IUPAC name of [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate (CID 139777787) is [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate.

What is the SMILES notation for [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The canonical SMILES for [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate is CCCCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OCCCCCC[C@H](C)F)cc3)nc2)cc1.

What is the InChIKey of [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

The InChIKey is CCKRBNCXICJUJU-GOOPYHEFSA-N. The full InChI is InChI=1S/C36H48F2N2O3/c1-4-5-6-7-8-10-13-24-36(3,38)35(41)43-33-22-16-29(17-23-33)31-26-39-34(40-27-31)30-18-20-32(21-19-30)42-25-14-11-9-12-15-28(2)37/h16-23,26-28H,4-15,24-25H2,1-3H3/t28-,36-/m0/s1.

What are the key properties of [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate?

[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate has a molecular weight of 594.79 g/mol, XLogP of 10.27, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate is sourced from PubChem (CID 139777787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).