1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol

C100H159ClF2N4O5 — CID 158194854

About 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol (PubChem CID 158194854) has the molecular formula C100H159ClF2N4O5 and a molecular weight of 1570.84 g/mol. Its IUPAC name is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol.

Molecular Properties

• Compound Name: 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol
• PubChem CID: 158194854
• Molecular Formula: C100H159ClF2N4O5
• Molecular Weight: 1570.84 g/mol
• Exact Mass: 1569.20
• IUPAC Name: 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol
• SMILES: CC(C)=CC(CC(C)(C)c1ccc(C(C)(F)F)cc1)N1CCC(CCOC(C)C)CC1.CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC(C)(O)CC1.CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC2(CCCCC2)CC1.COC1CN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)C1
• InChI: InChI=1S/C29H47NO.C27H43F2NO.C25H41NO2.C19H28ClNO/c1-23(2)21-25(30-19-17-29(18-20-30)15-9-8-10-16-29)22-28(6,7)24-11-13-26(14-12-24)31-27(3,4)5;1-20(2)18-25(30-15-12-22(13-16-30)14-17-31-21(3)4)19-26(5,6)23-8-10-24(11-9-23)27(7,28)29;1-19(2)17-21(26-15-13-25(8,27)14-16-26)18-24(6,7)20-9-11-22(12-10-20)28-23(3,4)5;1-14(2)10-17(21-12-18(13-21)22-5)11-19(3,4)15-6-8-16(20)9-7-15/h11-14,21,25H,8-10,15-20,22H2,1-7H3;8-11,18,21-22,25H,12-17,19H2,1-7H3;9-12,17,21,27H,13-16,18H2,1-8H3;6-10,17-18H,11-13H2,1-5H3
• InChIKey: GAFIQDVGHXSCAQ-UHFFFAOYSA-N
• XLogP: 25.63
• TPSA: 70.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 28
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1570.84
LogP ≤ 5	25.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol?

The IUPAC name of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol (CID 158194854) is 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol.

What is the SMILES notation for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol?

The canonical SMILES for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol is CC(C)=CC(CC(C)(C)c1ccc(C(C)(F)F)cc1)N1CCC(CCOC(C)C)CC1.CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC(C)(O)CC1.CC(C)=CC(CC(C)(C)c1ccc(OC(C)(C)C)cc1)N1CCC2(CCCCC2)CC1.COC1CN(C(C=C(C)C)CC(C)(C)c2ccc(Cl)cc2)C1.

What is the InChIKey of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol?

The InChIKey is GAFIQDVGHXSCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO.C27H43F2NO.C25H41NO2.C19H28ClNO/c1-23(2)21-25(30-19-17-29(18-20-30)15-9-8-10-16-29)22-28(6,7)24-11-13-26(14-12-24)31-27(3,4)5;1-20(2)18-25(30-15-12-22(13-16-30)14-17-31-21(3)4)19-26(5,6)23-8-10-24(11-9-23)27(7,28)29;1-19(2)17-21(26-15-13-25(8,27)14-16-26)18-24(6,7)20-9-11-22(12-10-20)28-23(3,4)5;1-14(2)10-17(21-12-18(13-21)22-5)11-19(3,4)15-6-8-16(20)9-7-15/h11-14,21,25H,8-10,15-20,22H2,1-7H3;8-11,18,21-22,25H,12-17,19H2,1-7H3;9-12,17,21,27H,13-16,18H2,1-8H3;6-10,17-18H,11-13H2,1-5H3.

What are the key properties of 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol?

1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol has a molecular weight of 1570.84 g/mol, XLogP of 25.63, 28 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(4-chlorophenyl)-2,6-dimethylhept-2-en-4-yl]-3-methoxyazetidine;1-[6-[4-(1,1-difluoroethyl)phenyl]-2,6-dimethylhept-2-en-4-yl]-4-(2-propan-2-yloxyethyl)piperidine;3-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-3-azaspiro[5.5]undecane;1-[2,6-dimethyl-6-[4-[(2-methylpropan-2-yl)oxy]phenyl]hept-2-en-4-yl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 158194854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).