5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine

C33H50N2 — CID 67785856

IUPAC5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C33H50N2/c1-3-5-7-8-9-11-17-31-26-34-33(35-27-31)32-24-22-30(23-25-32)16-13-12-15-29-20-18-28(19-21-29)14-10-6-4-2/h12,15,22-29H,3-11,13-14,16-21H2,1-2H3/b15-12+
InChIKeyILSZLXRGDCAFQU-NTCAYCPXSA-N
MW474.78 g/mol
LogP9.92
Rot. Bonds16

About 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine

5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine (PubChem CID 67785856) has the molecular formula C33H50N2 and a molecular weight of 474.78 g/mol. Its IUPAC name is 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
PubChem CID67785856
Molecular FormulaC33H50N2
Molecular Weight474.78 g/mol
Exact Mass474.40
IUPAC Name5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C33H50N2/c1-3-5-7-8-9-11-17-31-26-34-33(35-27-31)32-24-22-30(23-25-32)16-13-12-15-29-20-18-28(19-21-29)14-10-6-4-2/h12,15,22-29H,3-11,13-14,16-21H2,1-2H3/b15-12+
InChIKeyILSZLXRGDCAFQU-NTCAYCPXSA-N
XLogP9.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.78
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130
5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
CID 67786870
5-nonyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839661
2-(4-heptylphenyl)-5-[2-(4-nonylcyclohexyl)ethyl]pyrimidine
CID 54214965
5-[2-(4-ethylcyclohexyl)ethyl]-2-(4-nonylphenyl)pyrimidine
CID 54448604
5-pentyl-2-[4-[2-(4-propylcyclohexyl)ethyl]phenyl]pyrimidine
CID 19839743
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226
2-[4-[3-(4-heptylcyclohexyl)propoxy]phenyl]-5-nonylpyrimidine
CID 19739016
2-[4-[3-(4-hexylcyclohexyl)propoxy]phenyl]-5-pentylpyrimidine
CID 19738955

Frequently Asked Questions

What is the IUPAC name of 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine?
The IUPAC name of 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine (CID 67785856) is 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine.
What is the SMILES notation for 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine?
The canonical SMILES for 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine is CCCCCCCCc1cnc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine?
The InChIKey is ILSZLXRGDCAFQU-NTCAYCPXSA-N. The full InChI is InChI=1S/C33H50N2/c1-3-5-7-8-9-11-17-31-26-34-33(35-27-31)32-24-22-30(23-25-32)16-13-12-15-29-20-18-28(19-21-29)14-10-6-4-2/h12,15,22-29H,3-11,13-14,16-21H2,1-2H3/b15-12+.
What are the key properties of 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine?
5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine has a molecular weight of 474.78 g/mol, XLogP of 9.92, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine is sourced from PubChem (CID 67785856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).