2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane

C52H74N2O5 — CID 91484333

IUPAC2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane
SMILESCCCCCOc1ccc(CCC2OCC(C)CO2)cc1.CCCCCc1ccc(C2=CCC(C)CC2)cc1.COCCCCOc1ccc(-c2ncc(C)cn2)cc1
InChIInChI=1S/C18H28O3.C18H26.C16H20N2O2/c1-3-4-5-12-19-17-9-6-16(7-10-17)8-11-18-20-13-15(2)14-21-18;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-13-11-17-16(18-12-13)14-5-7-15(8-6-14)20-10-4-3-9-19-2/h6-7,9-10,15,18H,3-5,8,11-14H2,1-2H3;9-11,13-15H,3-8,12H2,1-2H3;5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyJAVOKWFGCMHHGS-UHFFFAOYSA-N
MW807.17 g/mol
LogP13.08
Rot. Bonds20

About 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane

2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane (PubChem CID 91484333) has the molecular formula C52H74N2O5 and a molecular weight of 807.17 g/mol. Its IUPAC name is 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane
PubChem CID91484333
Molecular FormulaC52H74N2O5
Molecular Weight807.17 g/mol
Exact Mass806.56
IUPAC Name2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane
SMILESCCCCCOc1ccc(CCC2OCC(C)CO2)cc1.CCCCCc1ccc(C2=CCC(C)CC2)cc1.COCCCCOc1ccc(-c2ncc(C)cn2)cc1
InChIInChI=1S/C18H28O3.C18H26.C16H20N2O2/c1-3-4-5-12-19-17-9-6-16(7-10-17)8-11-18-20-13-15(2)14-21-18;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-13-11-17-16(18-12-13)14-5-7-15(8-6-14)20-10-4-3-9-19-2/h6-7,9-10,15,18H,3-5,8,11-14H2,1-2H3;9-11,13-15H,3-8,12H2,1-2H3;5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyJAVOKWFGCMHHGS-UHFFFAOYSA-N
XLogP13.08
TPSA71.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.17
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane with MolForge

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Related Compounds

1-butoxy-4-(4-methylcyclohexen-1-yl)benzene
CID 4306080
5-(6-butoxyhexoxy)-2-[4-[4-(4-methylphenyl)phenyl]phenyl]pyrimidine;6-[4-[4-(4-methoxybutoxy)phenyl]butyl]-3-methylbicyclo[3.1.0]hexane
CID 91610816
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
(4-hexylphenyl) 4-[(4R)-4-methylcyclohexen-1-yl]benzoate
CID 7033411

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane?
The IUPAC name of 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane (CID 91484333) is 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane.
What is the SMILES notation for 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane?
The canonical SMILES for 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane is CCCCCOc1ccc(CCC2OCC(C)CO2)cc1.CCCCCc1ccc(C2=CCC(C)CC2)cc1.COCCCCOc1ccc(-c2ncc(C)cn2)cc1.
What is the InChIKey of 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane?
The InChIKey is JAVOKWFGCMHHGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O3.C18H26.C16H20N2O2/c1-3-4-5-12-19-17-9-6-16(7-10-17)8-11-18-20-13-15(2)14-21-18;1-3-4-5-6-16-9-13-18(14-10-16)17-11-7-15(2)8-12-17;1-13-11-17-16(18-12-13)14-5-7-15(8-6-14)20-10-4-3-9-19-2/h6-7,9-10,15,18H,3-5,8,11-14H2,1-2H3;9-11,13-15H,3-8,12H2,1-2H3;5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane?
2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane has a molecular weight of 807.17 g/mol, XLogP of 13.08, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxybutoxy)phenyl]-5-methylpyrimidine;1-(4-methylcyclohexen-1-yl)-4-pentylbenzene;5-methyl-2-[2-(4-pentoxyphenyl)ethyl]-1,3-dioxane is sourced from PubChem (CID 91484333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).