[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate

C36H54N2O2 — CID 70432166

IUPAC[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ncc(CCC)cn4)cc3)CC2)CC1
InChIInChI=1S/C36H54N2O2/c1-3-5-6-7-8-9-10-11-13-28-14-16-30(17-15-28)31-18-20-33(21-19-31)36(39)40-34-24-22-32(23-25-34)35-37-26-29(12-4-2)27-38-35/h22-28,30-31,33H,3-21H2,1-2H3
InChIKeyMTQXTVUUMGQHQB-UHFFFAOYSA-N
MW546.84 g/mol
LogP10.15
Rot. Bonds15

About [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate

[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 70432166) has the molecular formula C36H54N2O2 and a molecular weight of 546.84 g/mol. Its IUPAC name is [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID70432166
Molecular FormulaC36H54N2O2
Molecular Weight546.84 g/mol
Exact Mass546.42
IUPAC Name[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ncc(CCC)cn4)cc3)CC2)CC1
InChIInChI=1S/C36H54N2O2/c1-3-5-6-7-8-9-10-11-13-28-14-16-30(17-15-28)31-18-20-33(21-19-31)36(39)40-34-24-22-32(23-25-34)35-37-26-29(12-4-2)27-38-35/h22-28,30-31,33H,3-21H2,1-2H3
InChIKeyMTQXTVUUMGQHQB-UHFFFAOYSA-N
XLogP10.15
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.84
LogP ≤ 510.15
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-propylphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23335037
2-[4-[3-(4-decylcyclohexyl)propoxy]phenyl]-5-propylpyrimidine
CID 19738942
[4-(5-ethyl-2-pyridinyl)phenyl] 4-octylcyclohexane-1-carboxylate
CID 54431221
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
(4-sulfanylphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 19993052
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
[2-(4-cyanophenyl)pyrimidin-5-yl] 4-hexylcyclohexane-1-carboxylate
CID 606843
[4-(4-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 14122067
(4-acetyloxyphenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334878
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(5-octyl-2-pyridinyl)phenyl] 4-propylcyclohexane-1-carboxylate
CID 54344076

Frequently Asked Questions

What is the IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate (CID 70432166) is [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(-c4ncc(CCC)cn4)cc3)CC2)CC1.
What is the InChIKey of [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is MTQXTVUUMGQHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N2O2/c1-3-5-6-7-8-9-10-11-13-28-14-16-30(17-15-28)31-18-20-33(21-19-31)36(39)40-34-24-22-32(23-25-34)35-37-26-29(12-4-2)27-38-35/h22-28,30-31,33H,3-21H2,1-2H3.
What are the key properties of [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate?
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 546.84 g/mol, XLogP of 10.15, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70432166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).