[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate

C34H45FN2O2 — CID 139639871

IUPAC[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
SMILESCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C34H45FN2O2/c1-4-6-8-10-12-16-24-34(3,35)33(38)39-29-22-20-28(21-23-29)30-18-14-15-19-31(30)32-36-25-27(26-37-32)17-13-11-9-7-5-2/h14-15,18-23,25-26H,4-13,16-17,24H2,1-3H3
InChIKeyOPAJUUXLQKQFPE-UHFFFAOYSA-N
MW532.74 g/mol
LogP9.71
Rot. Bonds17

About [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate

[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate (PubChem CID 139639871) has the molecular formula C34H45FN2O2 and a molecular weight of 532.74 g/mol. Its IUPAC name is [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate.

Molecular Properties

Compound Name[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
PubChem CID139639871
Molecular FormulaC34H45FN2O2
Molecular Weight532.74 g/mol
Exact Mass532.35
IUPAC Name[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
SMILESCCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCCCCC)cn2)cc1
InChIInChI=1S/C34H45FN2O2/c1-4-6-8-10-12-16-24-34(3,35)33(38)39-29-22-20-28(21-23-29)30-18-14-15-19-31(30)32-36-25-27(26-37-32)17-13-11-9-7-5-2/h14-15,18-23,25-26H,4-13,16-17,24H2,1-3H3
InChIKeyOPAJUUXLQKQFPE-UHFFFAOYSA-N
XLogP9.71
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.74
LogP ≤ 59.71
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'}

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Related Compounds

[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-heptyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639817
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639892
[4-[2-(5-hexyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
CID 139639796
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylheptanoate
CID 139639858
[4-[2-(5-nonyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methyloctanoate
CID 139639873
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790
[4-[2-(5-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
CID 139639854
[4-[2-(5-pentyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639850
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-[2-(3,4-difluoropentan-2-yloxy)phenyl]pyrimidin-5-yl]phenyl] 2-fluoro-2-methyldecanoate
CID 139648061

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate?
The IUPAC name of [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate (CID 139639871) is [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate.
What is the SMILES notation for [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate?
The canonical SMILES for [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate is CCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCCCCC)cn2)cc1.
What is the InChIKey of [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate?
The InChIKey is OPAJUUXLQKQFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN2O2/c1-4-6-8-10-12-16-24-34(3,35)33(38)39-29-22-20-28(21-23-29)30-18-14-15-19-31(30)32-36-25-27(26-37-32)17-13-11-9-7-5-2/h14-15,18-23,25-26H,4-13,16-17,24H2,1-3H3.
What are the key properties of [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate?
[4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate has a molecular weight of 532.74 g/mol, XLogP of 9.71, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate is sourced from PubChem (CID 139639871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).