[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate

C31H38F2N2O3 — CID 139777720

IUPAC[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
SMILESCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@@H](F)CCCC)cc3)nc2)cc1
InChIInChI=1S/C31H38F2N2O3/c1-4-6-8-9-19-31(3,33)30(36)38-28-17-11-23(12-18-28)25-20-34-29(35-21-25)24-13-15-27(16-14-24)37-22-26(32)10-7-5-2/h11-18,20-21,26H,4-10,19,22H2,1-3H3/t26-,31-/m0/s1
InChIKeyWIIPHUWIOGBFLX-HVNZXBJASA-N
MW524.65 g/mol
LogP8.32
Rot. Bonds15

About [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate

[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate (PubChem CID 139777720) has the molecular formula C31H38F2N2O3 and a molecular weight of 524.65 g/mol. Its IUPAC name is [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate.

Molecular Properties

Compound Name[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
PubChem CID139777720
Molecular FormulaC31H38F2N2O3
Molecular Weight524.65 g/mol
Exact Mass524.29
IUPAC Name[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
SMILESCCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@@H](F)CCCC)cc3)nc2)cc1
InChIInChI=1S/C31H38F2N2O3/c1-4-6-8-9-19-31(3,33)30(36)38-28-17-11-23(12-18-28)25-20-34-29(35-21-25)24-13-15-27(16-14-24)37-22-26(32)10-7-5-2/h11-18,20-21,26H,4-10,19,22H2,1-3H3/t26-,31-/m0/s1
InChIKeyWIIPHUWIOGBFLX-HVNZXBJASA-N
XLogP8.32
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
CID 139777774
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
2-[4-(2-fluorononoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54419538
2-[4-(2-fluoroheptoxy)phenyl]-5-(4-hexoxyphenyl)pyrimidine
CID 54512146
5-(4-decoxyphenyl)-2-[4-(2-fluoroundecoxy)phenyl]pyrimidine
CID 54471281
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
CID 139648043
[4-[2-(2-fluoro-4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 102047449

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate?
The IUPAC name of [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate (CID 139777720) is [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate.
What is the SMILES notation for [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate?
The canonical SMILES for [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate is CCCCCC[C@](C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccc(OC[C@@H](F)CCCC)cc3)nc2)cc1.
What is the InChIKey of [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate?
The InChIKey is WIIPHUWIOGBFLX-HVNZXBJASA-N. The full InChI is InChI=1S/C31H38F2N2O3/c1-4-6-8-9-19-31(3,33)30(36)38-28-17-11-23(12-18-28)25-20-34-29(35-21-25)24-13-15-27(16-14-24)37-22-26(32)10-7-5-2/h11-18,20-21,26H,4-10,19,22H2,1-3H3/t26-,31-/m0/s1.
What are the key properties of [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate?
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate has a molecular weight of 524.65 g/mol, XLogP of 8.32, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate is sourced from PubChem (CID 139777720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).