2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

C114H139N9O14 — CID 158083216

About 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone

2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (PubChem CID 158083216) has the molecular formula C114H139N9O14 and a molecular weight of 1859.41 g/mol. Its IUPAC name is 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• PubChem CID: 158083216
• Molecular Formula: C114H139N9O14
• Molecular Weight: 1859.41 g/mol
• Exact Mass: 1858.04
• IUPAC Name: 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
• SMILES: C#Cc1cnc(C(=O)Cc2ccc(C3(CCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(OCC(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(OCCN(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
• InChI: InChI=1S/C30H39N3O3.C30H38N2O3.C28H32N2O5.C26H30N2O3/c1-6-25-21-31-28(32-25)27(34)19-23-7-8-24(20-26(23)22-9-11-29(2,3)12-10-22)30(13-16-35-17-14-30)36-18-15-33(4)5;1-5-25-21-31-28(32-25)27(33)19-23-7-8-24(20-26(23)22-9-12-29(2,3)13-10-22)30(11-6-16-34-4)14-17-35-18-15-30;1-4-22-17-29-26(30-22)24(31)15-20-5-6-21(16-23(20)19-7-9-27(2,3)10-8-19)28(35-18-25(32)33)11-13-34-14-12-28;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18/h1,7-9,20-21H,10-19H2,2-5H3,(H,31,32);1,7-9,20-21H,6,10-19H2,2-4H3,(H,31,32);1,5-7,16-17H,8-15,18H2,2-3H3,(H,29,30)(H,32,33);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28)
• InChIKey: FNEXXQZMLUTARZ-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 308.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1859.41
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The IUPAC name of 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone (CID 158083216) is 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone.

What is the SMILES notation for 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The canonical SMILES for 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is C#Cc1cnc(C(=O)Cc2ccc(C3(CCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(OCC(=O)O)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.C#Cc1cnc(C(=O)Cc2ccc(C3(OCCN(C)C)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.

What is the InChIKey of 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

The InChIKey is FNEXXQZMLUTARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O3.C30H38N2O3.C28H32N2O5.C26H30N2O3/c1-6-25-21-31-28(32-25)27(34)19-23-7-8-24(20-26(23)22-9-11-29(2,3)12-10-22)30(13-16-35-17-14-30)36-18-15-33(4)5;1-5-25-21-31-28(32-25)27(33)19-23-7-8-24(20-26(23)22-9-12-29(2,3)13-10-22)30(11-6-16-34-4)14-17-35-18-15-30;1-4-22-17-29-26(30-22)24(31)15-20-5-6-21(16-23(20)19-7-9-27(2,3)10-8-19)28(35-18-25(32)33)11-13-34-14-12-28;1-4-21-17-27-24(28-21)23(29)15-19-5-6-20(26(30)11-13-31-14-12-26)16-22(19)18-7-9-25(2,3)10-8-18/h1,7-9,20-21H,10-19H2,2-5H3,(H,31,32);1,7-9,20-21H,6,10-19H2,2-4H3,(H,31,32);1,5-7,16-17H,8-15,18H2,2-3H3,(H,29,30)(H,32,33);1,5-7,16-17,30H,8-15H2,2-3H3,(H,27,28).

What are the key properties of 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone?

2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone has a molecular weight of 1859.41 g/mol, XLogP of 19.80, 31 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(dimethylamino)ethoxy]oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[4-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]oxan-4-yl]oxyacetic acid;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone;2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(3-methoxypropyl)oxan-4-yl]phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone is sourced from PubChem (CID 158083216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).