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

C37H49F3N2O3 — CID 139648043

IUPAC[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
SMILESCCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCC)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C37H49F3N2O3/c1-5-7-9-10-11-12-13-16-24-37(4,40)36(43)44-30-22-20-28(21-23-30)29-25-41-35(42-26-29)31-17-14-15-19-32(31)45-33(18-8-6-2)34(39)27(3)38/h14-15,17,19-23,25-27,33-34H,5-13,16,18,24H2,1-4H3
InChIKeyXKTQWWBPCACITM-UHFFFAOYSA-N
MW626.80 g/mol
LogP10.61
Rot. Bonds20

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

[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate (PubChem CID 139648043) has the molecular formula C37H49F3N2O3 and a molecular weight of 626.80 g/mol. Its IUPAC name is [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate.

Molecular Properties

Compound Name[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
PubChem CID139648043
Molecular FormulaC37H49F3N2O3
Molecular Weight626.80 g/mol
Exact Mass626.37
IUPAC Name[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate
SMILESCCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCC)C(F)C(C)F)nc2)cc1
InChIInChI=1S/C37H49F3N2O3/c1-5-7-9-10-11-12-13-16-24-37(4,40)36(43)44-30-22-20-28(21-23-30)29-25-41-35(42-26-29)31-17-14-15-19-32(31)45-33(18-8-6-2)34(39)27(3)38/h14-15,17,19-23,25-27,33-34H,5-13,16,18,24H2,1-4H3
InChIKeyXKTQWWBPCACITM-UHFFFAOYSA-N
XLogP10.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.80
LogP ≤ 510.61
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-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-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-(4,5-difluorohexan-3-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylnonanoate
CID 139648016
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methylbutanoate
CID 139648047
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648061
[4-[2-[4-[(2S)-2-fluorohexoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyloctanoate
CID 139777720
[4-[2-[4-[(3S)-3-fluorobutyl]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139811888
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-[4-[(2R)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methyldecanoate
CID 102594769
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylheptanoate
CID 15745204

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The IUPAC name of [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate (CID 139648043) is [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate.
What is the SMILES notation for [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The canonical SMILES for [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate is CCCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2cnc(-c3ccccc3OC(CCCC)C(F)C(C)F)nc2)cc1.
What is the InChIKey of [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
The InChIKey is XKTQWWBPCACITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49F3N2O3/c1-5-7-9-10-11-12-13-16-24-37(4,40)36(43)44-30-22-20-28(21-23-30)29-25-41-35(42-26-29)31-17-14-15-19-32(31)45-33(18-8-6-2)34(39)27(3)38/h14-15,17,19-23,25-27,33-34H,5-13,16,18,24H2,1-4H3.
What are the key properties of [4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate?
[4-[2-[2-(2,3-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate has a molecular weight of 626.80 g/mol, XLogP of 10.61, 20 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-difluorooctan-4-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldodecanoate is sourced from PubChem (CID 139648043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).