(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate

C30H43FN2O2 — CID 21247084

IUPAC(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C30H43FN2O2/c1-3-5-7-8-9-11-13-24-21-32-29(33-22-24)25-16-19-27(28(31)20-25)30(34)35-26-17-14-23(15-18-26)12-10-6-4-2/h16,19-23,26H,3-15,17-18H2,1-2H3
InChIKeyUFISNZRWEGVXOC-UHFFFAOYSA-N
MW482.68 g/mol
LogP8.48
Rot. Bonds14

About (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate

(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate (PubChem CID 21247084) has the molecular formula C30H43FN2O2 and a molecular weight of 482.68 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
PubChem CID21247084
Molecular FormulaC30H43FN2O2
Molecular Weight482.68 g/mol
Exact Mass482.33
IUPAC Name(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
SMILESCCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C30H43FN2O2/c1-3-5-7-8-9-11-13-24-21-32-29(33-22-24)25-16-19-27(28(31)20-25)30(34)35-26-17-14-23(15-18-26)12-10-6-4-2/h16,19-23,26H,3-15,17-18H2,1-2H3
InChIKeyUFISNZRWEGVXOC-UHFFFAOYSA-N
XLogP8.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-heptylcyclohexyl) 2-fluoro-4-(5-nonylpyrimidin-2-yl)benzoate
CID 21247098
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
CID 21246978
(4-propylcyclohexyl) 4-(5-decylpyrimidin-2-yl)-2-fluorobenzoate
CID 21246815
2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoic acid
CID 57180367
2-[4-(4-butylcyclohexyl)-3-fluorophenyl]-5-octylpyrimidine
CID 21271038
2-[4-(7-cyclopentylheptoxy)-3-fluorophenyl]-5-octylpyrimidine
CID 19083611
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
[4-[[2-fluoro-4-(5-pentylpyrimidin-2-yl)phenoxy]methyl]cyclohexyl] (2S)-2-fluorohexanoate
CID 54073584
5-pentyl-2-[4-[3-(4-pentylcyclohexyl)propoxy]phenyl]pyrimidine
CID 19739185
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate (CID 21247084) is (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate is CCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCC)CC3)c(F)c2)nc1.
What is the InChIKey of (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate?
The InChIKey is UFISNZRWEGVXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43FN2O2/c1-3-5-7-8-9-11-13-24-21-32-29(33-22-24)25-16-19-27(28(31)20-25)30(34)35-26-17-14-23(15-18-26)12-10-6-4-2/h16,19-23,26H,3-15,17-18H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate?
(4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate has a molecular weight of 482.68 g/mol, XLogP of 8.48, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 21247084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).