1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile

C209H227F2N5O12 — CID 158678754

About 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile

1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile (PubChem CID 158678754) has the molecular formula C209H227F2N5O12 and a molecular weight of 3039.13 g/mol. Its IUPAC name is 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile.

Molecular Properties

• Compound Name: 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile
• PubChem CID: 158678754
• Molecular Formula: C209H227F2N5O12
• Molecular Weight: 3039.13 g/mol
• Exact Mass: 3036.73
• IUPAC Name: 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile
• SMILES: CCCC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1.CCCC1CCC(c2ccc(C#N)cc2)CC1.CCCC1CCC(c2ccc(OCC)cc2)CC1.CCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1.CCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1.CCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1
• InChI: InChI=1S/2C25H30.2C20H22O.C19H20O.C18H17NO2.C17H14FNO2.C17H26O.C16H12FNO2.C16H13NO2.C16H21N/c1-3-4-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(2)7-9-22;1-3-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(4-2)7-9-22;1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19;1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2;1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20-4-2;1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17;1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15;1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2*6-9,14-15,18-19,21,24H,3-5,12-13,16-17H2,1-2H3;2*7-10,13-16H,3-6H2,1-2H3;6-9,12-15H,3-5H2,1-2H3;5-12H,2-4H2,1H3;4-10H,2-3H2,1H3;10-15H,3-9H2,1-2H3;3-9H,2H2,1H3;3-10H,2H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3
• InChIKey: IEVSYLWDSNDTQB-UHFFFAOYSA-N
• XLogP: 52.27
• TPSA: 261.07 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3039.13
LogP ≤ 5	52.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile?

The IUPAC name of 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile (CID 158678754) is 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile.

What is the SMILES notation for 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile?

The canonical SMILES for 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile is CCCC1CCC(c2ccc(C#Cc3ccc(CC)cc3)cc2)CC1.CCCC1CCC(c2ccc(C#N)cc2)CC1.CCCC1CCC(c2ccc(OCC)cc2)CC1.CCCCC1CCC(c2ccc(C#Cc3ccc(C)cc3)cc2)CC1.CCCCCc1ccc(C#Cc2ccc(OC)cc2)cc1.CCCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.CCCCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.CCCc1ccc(C#Cc2ccc(OCC)cc2)cc1.CCCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)c(F)c2)cc1.CCc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1.

What is the InChIKey of 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile?

The InChIKey is IEVSYLWDSNDTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H30.2C20H22O.C19H20O.C18H17NO2.C17H14FNO2.C17H26O.C16H12FNO2.C16H13NO2.C16H21N/c1-3-4-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(2)7-9-22;1-3-5-21-12-16-24(17-13-21)25-18-14-23(15-19-25)11-10-22-8-6-20(4-2)7-9-22;1-3-4-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(21-2)16-14-19;1-3-5-6-17-7-9-18(10-8-17)11-12-19-13-15-20(16-14-19)21-4-2;1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20-4-2;1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17;1-2-3-12-4-6-13(7-5-12)17(20)21-15-9-8-14(11-19)16(18)10-15;1-3-5-14-6-8-15(9-7-14)16-10-12-17(13-11-16)18-4-2;1-2-11-3-5-12(6-4-11)16(19)20-14-8-7-13(10-18)15(17)9-14;1-2-12-3-7-14(8-4-12)16(18)19-15-9-5-13(11-17)6-10-15;1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h2*6-9,14-15,18-19,21,24H,3-5,12-13,16-17H2,1-2H3;2*7-10,13-16H,3-6H2,1-2H3;6-9,12-15H,3-5H2,1-2H3;5-12H,2-4H2,1H3;4-10H,2-3H2,1H3;10-15H,3-9H2,1-2H3;3-9H,2H2,1H3;3-10H,2H2,1H3;6-7,10-11,13,15H,2-5,8-9H2,1H3.

What are the key properties of 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile?

1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile has a molecular weight of 3039.13 g/mol, XLogP of 52.27, 45 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butylcyclohexyl)-4-[2-(4-methylphenyl)ethynyl]benzene;1-butyl-4-[2-(4-ethoxyphenyl)ethynyl]benzene;(4-cyano-3-fluorophenyl) 4-ethylbenzoate;(4-cyano-3-fluorophenyl) 4-propylbenzoate;(4-cyanophenyl) 4-butylbenzoate;(4-cyanophenyl) 4-ethylbenzoate;1-ethoxy-4-(4-propylcyclohexyl)benzene;1-ethoxy-4-[2-(4-propylphenyl)ethynyl]benzene;1-ethyl-4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]benzene;1-methoxy-4-[2-(4-pentylphenyl)ethynyl]benzene;4-(4-propylcyclohexyl)benzonitrile is sourced from PubChem (CID 158678754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).