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

C28H38N2O3 — CID 19734038

IUPAC[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1
InChIInChI=1S/C28H38N2O3/c1-3-4-5-6-7-8-9-10-19-32-26-20-29-27(30-21-26)23-15-17-25(18-16-23)33-28(31)24-13-11-22(2)12-14-24/h11,15-18,20-21,24H,3-10,12-14,19H2,1-2H3
InChIKeySCKVWEJZFOVNQW-UHFFFAOYSA-N
MW450.62 g/mol
LogP7.31
Rot. Bonds13

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

[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 19734038) has the molecular formula C28H38N2O3 and a molecular weight of 450.62 g/mol. Its IUPAC name is [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID19734038
Molecular FormulaC28H38N2O3
Molecular Weight450.62 g/mol
Exact Mass450.29
IUPAC Name[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
SMILESCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1
InChIInChI=1S/C28H38N2O3/c1-3-4-5-6-7-8-9-10-19-32-26-20-29-27(30-21-26)23-15-17-25(18-16-23)33-28(31)24-13-11-22(2)12-14-24/h11,15-18,20-21,24H,3-10,12-14,19H2,1-2H3
InChIKeySCKVWEJZFOVNQW-UHFFFAOYSA-N
XLogP7.31
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.62
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-decylpyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate
CID 19734031
[4-[5-(6-triethylgermylhexoxy)pyrimidin-2-yl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 58671893
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
[2-(4-decoxyphenyl)pyrimidin-5-yl] 4-(4-methylpentyl)cyclohexane-1-carboxylate
CID 22085460
[4-(4-octoxyphenyl)phenyl] 4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylate
CID 15745082
(4-butoxyphenyl) 4-propylcyclohex-3-ene-1-carboxylate
CID 14066859
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
(4-pentoxyphenyl) 4-methylcyclohexane-1-carboxylate
CID 58651924
4-(5-dodecoxypyrimidin-2-yl)benzoic acid
CID 19895119

Frequently Asked Questions

What is the IUPAC name of [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate (CID 19734038) is [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate is CCCCCCCCCCOc1cnc(-c2ccc(OC(=O)C3CC=C(C)CC3)cc2)nc1.
What is the InChIKey of [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is SCKVWEJZFOVNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O3/c1-3-4-5-6-7-8-9-10-19-32-26-20-29-27(30-21-26)23-15-17-25(18-16-23)33-28(31)24-13-11-22(2)12-14-24/h11,15-18,20-21,24H,3-10,12-14,19H2,1-2H3.
What are the key properties of [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate?
[4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 450.62 g/mol, XLogP of 7.31, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decoxypyrimidin-2-yl)phenyl] 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 19734038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).