[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate

C31H39FN2O3 — CID 21246888

IUPAC[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
SMILESCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C31H39FN2O3/c1-3-5-7-9-10-11-13-24-14-16-25(17-15-24)30-33-22-27(23-34-30)37-31(35)28-19-18-26(21-29(28)32)36-20-12-8-6-4-2/h14-19,21-23H,3-13,20H2,1-2H3
InChIKeyCZIWAWNRSPJARJ-UHFFFAOYSA-N
MW506.66 g/mol
LogP8.36
Rot. Bonds16

About [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate

[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate (PubChem CID 21246888) has the molecular formula C31H39FN2O3 and a molecular weight of 506.66 g/mol. Its IUPAC name is [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate.

Molecular Properties

Compound Name[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
PubChem CID21246888
Molecular FormulaC31H39FN2O3
Molecular Weight506.66 g/mol
Exact Mass506.29
IUPAC Name[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate
SMILESCCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCC)cc3F)cn2)cc1
InChIInChI=1S/C31H39FN2O3/c1-3-5-7-9-10-11-13-24-14-16-25(17-15-24)30-33-22-27(23-34-30)37-31(35)28-19-18-26(21-29(28)32)36-20-12-8-6-4-2/h14-19,21-23H,3-13,20H2,1-2H3
InChIKeyCZIWAWNRSPJARJ-UHFFFAOYSA-N
XLogP8.36
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.66
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375

Frequently Asked Questions

What is the IUPAC name of [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate?
The IUPAC name of [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate (CID 21246888) is [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate.
What is the SMILES notation for [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate?
The canonical SMILES for [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate is CCCCCCCCc1ccc(-c2ncc(OC(=O)c3ccc(OCCCCCC)cc3F)cn2)cc1.
What is the InChIKey of [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate?
The InChIKey is CZIWAWNRSPJARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O3/c1-3-5-7-9-10-11-13-24-14-16-25(17-15-24)30-33-22-27(23-34-30)37-31(35)28-19-18-26(21-29(28)32)36-20-12-8-6-4-2/h14-19,21-23H,3-13,20H2,1-2H3.
What are the key properties of [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate?
[2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate has a molecular weight of 506.66 g/mol, XLogP of 8.36, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-octylphenyl)pyrimidin-5-yl] 2-fluoro-4-hexoxybenzoate is sourced from PubChem (CID 21246888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).