[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate

C32H39F3N2O3 — CID 139648061

IUPAC[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
SMILESCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(C)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C32H39F3N2O3/c1-5-6-7-8-9-12-19-32(4,35)31(38)40-26-17-15-24(16-18-26)25-20-36-30(37-21-25)27-13-10-11-14-28(27)39-23(3)29(34)22(2)33/h10-11,13-18,20-23,29H,5-9,12,19H2,1-4H3
InChIKeyHWHYYKKOIMVBGE-UHFFFAOYSA-N
MW556.67 g/mol
LogP8.66
Rot. Bonds15

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

[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate (PubChem CID 139648061) has the molecular formula C32H39F3N2O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate.

Molecular Properties

Compound Name[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
PubChem CID139648061
Molecular FormulaC32H39F3N2O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
SMILESCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(C)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C32H39F3N2O3/c1-5-6-7-8-9-12-19-32(4,35)31(38)40-26-17-15-24(16-18-26)25-20-36-30(37-21-25)27-13-10-11-14-28(27)39-23(3)29(34)22(2)33/h10-11,13-18,20-23,29H,5-9,12,19H2,1-4H3
InChIKeyHWHYYKKOIMVBGE-UHFFFAOYSA-N
XLogP8.66
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 58.66
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-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate
CID 139648016
[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
CID 139648092
[4-[2-[2-(2,3-difluorodecan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyloctanoate
CID 139648073
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
CID 139648043
[4-[2-[2-(2,3-difluorononan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648081
[4-[2-[2-(2,3-difluoroheptan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 139648074
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate
CID 139648047
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204
[4-[2-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639893
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639845
[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
CID 139639871

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?
The IUPAC name of [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate (CID 139648061) is [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate.
What is the SMILES notation for [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?
The canonical SMILES for [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate is CCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(C)C(F)C(C)F)nc2)cc1.
What is the InChIKey of [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?
The InChIKey is HWHYYKKOIMVBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O3/c1-5-6-7-8-9-12-19-32(4,35)31(38)40-26-17-15-24(16-18-26)25-20-36-30(37-21-25)27-13-10-11-14-28(27)39-23(3)29(34)22(2)33/h10-11,13-18,20-23,29H,5-9,12,19H2,1-4H3.
What are the key properties of [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate?
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate has a molecular weight of 556.67 g/mol, XLogP of 8.66, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate is sourced from PubChem (CID 139648061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).