(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate

C31H45FN2O2 — CID 21246978

IUPAC(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C31H45FN2O2/c1-3-5-7-9-11-13-24-15-18-27(19-16-24)36-31(35)28-20-17-26(21-29(28)32)30-33-22-25(23-34-30)14-12-10-8-6-4-2/h17,20-24,27H,3-16,18-19H2,1-2H3
InChIKeyIHSIPIVMRKQAMQ-UHFFFAOYSA-N
MW496.71 g/mol
LogP8.87
Rot. Bonds15

About (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate

(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate (PubChem CID 21246978) has the molecular formula C31H45FN2O2 and a molecular weight of 496.71 g/mol. Its IUPAC name is (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
PubChem CID21246978
Molecular FormulaC31H45FN2O2
Molecular Weight496.71 g/mol
Exact Mass496.35
IUPAC Name(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate
SMILESCCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCCCC)CC3)c(F)c2)nc1
InChIInChI=1S/C31H45FN2O2/c1-3-5-7-9-11-13-24-15-18-27(19-16-24)36-31(35)28-20-17-26(21-29(28)32)30-33-22-25(23-34-30)14-12-10-8-6-4-2/h17,20-24,27H,3-16,18-19H2,1-2H3
InChIKeyIHSIPIVMRKQAMQ-UHFFFAOYSA-N
XLogP8.87
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 58.87
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-pentylcyclohexyl) 2-fluoro-4-(5-octylpyrimidin-2-yl)benzoate
CID 21247084
(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
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661

Frequently Asked Questions

What is the IUPAC name of (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The IUPAC name of (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate (CID 21246978) is (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The canonical SMILES for (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate is CCCCCCCc1cnc(-c2ccc(C(=O)OC3CCC(CCCCCCC)CC3)c(F)c2)nc1.
What is the InChIKey of (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
The InChIKey is IHSIPIVMRKQAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FN2O2/c1-3-5-7-9-11-13-24-15-18-27(19-16-24)36-31(35)28-20-17-26(21-29(28)32)30-33-22-25(23-34-30)14-12-10-8-6-4-2/h17,20-24,27H,3-16,18-19H2,1-2H3.
What are the key properties of (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate?
(4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate has a molecular weight of 496.71 g/mol, XLogP of 8.87, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylcyclohexyl) 2-fluoro-4-(5-heptylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 21246978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).