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

C32H41FN2O2 — CID 21246980

IUPAC[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)c(F)c2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-7-9-11-12-14-25-16-18-27(19-17-25)32(36)37-28-20-21-29(30(33)22-28)31-34-23-26(24-35-31)15-13-10-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyDNQBGGHCBXGVHJ-UHFFFAOYSA-N
MW504.69 g/mol
LogP8.92
Rot. Bonds16

About [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate

[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate (PubChem CID 21246980) has the molecular formula C32H41FN2O2 and a molecular weight of 504.69 g/mol. Its IUPAC name is [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
PubChem CID21246980
Molecular FormulaC32H41FN2O2
Molecular Weight504.69 g/mol
Exact Mass504.32
IUPAC Name[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)c(F)c2)cc1
InChIInChI=1S/C32H41FN2O2/c1-3-5-7-9-11-12-14-25-16-18-27(19-17-25)32(36)37-28-20-21-29(30(33)22-28)31-34-23-26(24-35-31)15-13-10-8-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyDNQBGGHCBXGVHJ-UHFFFAOYSA-N
XLogP8.92
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.69
LogP ≤ 58.92
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

[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
(3-fluoro-4-propylphenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54136465
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
(4-decyl-2-fluorophenyl) 4-(5-pentylpyrimidin-2-yl)benzoate
CID 54177207
(2-fluoro-4-nonylphenyl) 4-(5-nonylpyrimidin-2-yl)benzoate
CID 54128487
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
(4-decyl-2-fluorophenyl) 4-(5-butylpyrimidin-2-yl)benzoate
CID 54063656
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate?
The IUPAC name of [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate (CID 21246980) is [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate.
What is the SMILES notation for [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate?
The canonical SMILES for [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate is CCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ncc(CCCCCCC)cn3)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate?
The InChIKey is DNQBGGHCBXGVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41FN2O2/c1-3-5-7-9-11-12-14-25-16-18-27(19-17-25)32(36)37-28-20-21-29(30(33)22-28)31-34-23-26(24-35-31)15-13-10-8-6-4-2/h16-24H,3-15H2,1-2H3.
What are the key properties of [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate?
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate has a molecular weight of 504.69 g/mol, XLogP of 8.92, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate is sourced from PubChem (CID 21246980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).