[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate

C39H53F3N2O3 — CID 139648092

IUPAC[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
SMILESCCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCCCC)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C39H53F3N2O3/c1-5-7-9-11-12-13-14-18-26-39(4,42)38(45)46-32-24-22-30(23-25-32)31-27-43-37(44-28-31)33-19-16-17-20-34(33)47-35(36(41)29(3)40)21-15-10-8-6-2/h16-17,19-20,22-25,27-29,35-36H,5-15,18,21,26H2,1-4H3
InChIKeyQNPYLYQUKNXFDN-UHFFFAOYSA-N
MW654.86 g/mol
LogP11.39
Rot. Bonds22

About [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate

[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate (PubChem CID 139648092) has the molecular formula C39H53F3N2O3 and a molecular weight of 654.86 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate.

Molecular Properties

Compound Name[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
PubChem CID139648092
Molecular FormulaC39H53F3N2O3
Molecular Weight654.86 g/mol
Exact Mass654.40
IUPAC Name[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
SMILESCCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCCCC)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C39H53F3N2O3/c1-5-7-9-11-12-13-14-18-26-39(4,42)38(45)46-32-24-22-30(23-25-32)31-27-43-37(44-28-31)33-19-16-17-20-34(33)47-35(36(41)29(3)40)21-15-10-8-6-2/h16-17,19-20,22-25,27-29,35-36H,5-15,18,21,26H2,1-4H3
InChIKeyQNPYLYQUKNXFDN-UHFFFAOYSA-N
XLogP11.39
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.86
LogP ≤ 511.39
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-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate
CID 139648073
[4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648081
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
CID 139648043
[4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 139648074
[4-[2-[2-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate
CID 139648016
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648061
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate
CID 139648047
[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-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[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-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The IUPAC name of [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate (CID 139648092) is [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate.
What is the SMILES notation for [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The canonical SMILES for [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate is CCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCCCC)C(F)C(C)F)nc2)cc1.
What is the InChIKey of [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The InChIKey is QNPYLYQUKNXFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H53F3N2O3/c1-5-7-9-11-12-13-14-18-26-39(4,42)38(45)46-32-24-22-30(23-25-32)31-27-43-37(44-28-31)33-19-16-17-20-34(33)47-35(36(41)29(3)40)21-15-10-8-6-2/h16-17,19-20,22-25,27-29,35-36H,5-15,18,21,26H2,1-4H3.
What are the key properties of [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate has a molecular weight of 654.86 g/mol, XLogP of 11.39, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate is sourced from PubChem (CID 139648092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).