[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate

C33H43FN2O2 — CID 139623279

IUPAC[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
SMILESCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCC)cc3)cn2)cc1
InChIInChI=1S/C33H43FN2O2/c1-4-6-8-9-10-11-12-13-14-26-15-17-28(18-16-26)31-35-24-29(25-36-31)27-19-21-30(22-20-27)38-32(37)33(3,34)23-7-5-2/h15-22,24-25H,4-14,23H2,1-3H3
InChIKeyCVKCOGVUPUWNED-UHFFFAOYSA-N
MW518.72 g/mol
LogP9.32
Rot. Bonds16

About [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate

[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate (PubChem CID 139623279) has the molecular formula C33H43FN2O2 and a molecular weight of 518.72 g/mol. Its IUPAC name is [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate.

Molecular Properties

Compound Name[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
PubChem CID139623279
Molecular FormulaC33H43FN2O2
Molecular Weight518.72 g/mol
Exact Mass518.33
IUPAC Name[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
SMILESCCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCC)cc3)cn2)cc1
InChIInChI=1S/C33H43FN2O2/c1-4-6-8-9-10-11-12-13-14-26-15-17-28(18-16-26)31-35-24-29(25-36-31)27-19-21-30(22-20-27)38-32(37)33(3,34)23-7-5-2/h15-22,24-25H,4-14,23H2,1-3H3
InChIKeyCVKCOGVUPUWNED-UHFFFAOYSA-N
XLogP9.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.72
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[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-(4-butoxyphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylpentanoate
CID 19762061
[4-[2-[4-[(2S)-2-fluoroheptoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylhexanoate
CID 139777774
[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-(5-hexylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639893
[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
CID 139639871
[4-[2-[4-[(7S)-7-fluorooctoxy]phenyl]pyrimidin-5-yl]phenyl] (2S)-2-fluoro-2-methylundecanoate
CID 139777787
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639845
[4-[2-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639796
[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-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate?
The IUPAC name of [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate (CID 139623279) is [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate.
What is the SMILES notation for [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate?
The canonical SMILES for [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate is CCCCCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)C(C)(F)CCCC)cc3)cn2)cc1.
What is the InChIKey of [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate?
The InChIKey is CVKCOGVUPUWNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN2O2/c1-4-6-8-9-10-11-12-13-14-26-15-17-28(18-16-26)31-35-24-29(25-36-31)27-19-21-30(22-20-27)38-32(37)33(3,34)23-7-5-2/h15-22,24-25H,4-14,23H2,1-3H3.
What are the key properties of [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate?
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate has a molecular weight of 518.72 g/mol, XLogP of 9.32, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate is sourced from PubChem (CID 139623279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).