[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate

C30H37FN2O2 — CID 139639845

IUPAC[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
SMILESCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCC)cn2)cc1
InChIInChI=1S/C30H37FN2O2/c1-4-6-8-9-12-20-30(3,31)29(34)35-25-18-16-24(17-19-25)26-14-10-11-15-27(26)28-32-21-23(22-33-28)13-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3
InChIKeyCCYDDDWCFBSSSE-UHFFFAOYSA-N
MW476.64 g/mol
LogP8.15
Rot. Bonds13

About [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate

[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate (PubChem CID 139639845) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate.

Molecular Properties

Compound Name[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
PubChem CID139639845
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Name[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate
SMILESCCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCC)cn2)cc1
InChIInChI=1S/C30H37FN2O2/c1-4-6-8-9-12-20-30(3,31)29(34)35-25-18-16-24(17-19-25)26-14-10-11-15-27(26)28-32-21-23(22-33-28)13-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3
InChIKeyCCYDDDWCFBSSSE-UHFFFAOYSA-N
XLogP8.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 58.15
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-heptylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methyldecanoate
CID 139639871
[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-propyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylundecanoate
CID 139639854
[4-[2-(5-octyl-2-pyridinyl)phenyl]phenyl] 2-fluoro-2-methylpentanoate
CID 139639790
[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-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The IUPAC name of [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate (CID 139639845) is [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate.
What is the SMILES notation for [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The canonical SMILES for [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate is CCCCCCCC(C)(F)C(=O)Oc1ccc(-c2ccccc2-c2ncc(CCCC)cn2)cc1.
What is the InChIKey of [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
The InChIKey is CCYDDDWCFBSSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-4-6-8-9-12-20-30(3,31)29(34)35-25-18-16-24(17-19-25)26-14-10-11-15-27(26)28-32-21-23(22-33-28)13-7-5-2/h10-11,14-19,21-22H,4-9,12-13,20H2,1-3H3.
What are the key properties of [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate?
[4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate has a molecular weight of 476.64 g/mol, XLogP of 8.15, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-butylpyrimidin-2-yl)phenyl]phenyl] 2-fluoro-2-methylnonanoate is sourced from PubChem (CID 139639845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).