[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate

C28H38N2O2 — CID 19734031

IUPAC[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1
InChIInChI=1S/C28H38N2O2/c1-3-4-5-6-7-8-9-10-11-23-20-29-27(30-21-23)24-16-18-26(19-17-24)32-28(31)25-14-12-22(2)13-15-25/h12,16-21,25H,3-11,13-15H2,1-2H3
InChIKeySRESPOKYKFDRGU-UHFFFAOYSA-N
MW434.62 g/mol
LogP7.48
Rot. Bonds12

About [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate

[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 19734031) has the molecular formula C28H38N2O2 and a molecular weight of 434.62 g/mol. Its IUPAC name is [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID19734031
Molecular FormulaC28H38N2O2
Molecular Weight434.62 g/mol
Exact Mass434.29
IUPAC Name[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1
InChIInChI=1S/C28H38N2O2/c1-3-4-5-6-7-8-9-10-11-23-20-29-27(30-21-23)24-16-18-26(19-17-24)32-28(31)25-14-12-22(2)13-15-25/h12,16-21,25H,3-11,13-15H2,1-2H3
InChIKeySRESPOKYKFDRGU-UHFFFAOYSA-N
XLogP7.48
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734038
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate
CID 121385878
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(4-decylcyclohexyl)cyclohexane-1-carboxylate
CID 70432166
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
[4-(5-decylpyrimidin-2-yl)phenyl] 4-octa-1,3,5,7-tetraynylcyclohexane-1-carboxylate;molecular hydrogen
CID 161376064
[4-(5-pentylpyrimidin-2-yl)phenyl] 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)cyclohexane-1-carboxylate
CID 18650002
[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-(5-octylpyrimidin-2-yl)phenyl] (4S,6S)-7,7-difluorodispiro[2.0.24.13]heptane-6-carboxylate
CID 10622973

Frequently Asked Questions

What is the IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate (CID 19734031) is [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate is CCCCCCCCCCc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1.
What is the InChIKey of [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is SRESPOKYKFDRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O2/c1-3-4-5-6-7-8-9-10-11-23-20-29-27(30-21-23)24-16-18-26(19-17-24)32-28(31)25-14-12-22(2)13-15-25/h12,16-21,25H,3-11,13-15H2,1-2H3.
What are the key properties of [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
[4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 434.62 g/mol, XLogP of 7.48, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 19734031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).