2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H38F2O — CID 139870133

About 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870133) has the molecular formula C28H38F2O and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870133
• Molecular Formula: C28H38F2O
• Molecular Weight: 428.61 g/mol
• Exact Mass: 428.29
• IUPAC Name: 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CC1CCC2CC(C3CCC(c4cc(F)c(OC/C=C/C)c(F)c4)CC3)CCC2C1
• InChI: InChI=1S/C28H38F2O/c1-3-5-14-31-28-26(29)17-25(18-27(28)30)21-10-8-20(9-11-21)23-13-12-22-15-19(4-2)6-7-24(22)16-23/h3-5,17-24H,2,6-16H2,1H3/b5-3+
• InChIKey: RDXNYERCYKAWCS-HWKANZROSA-N
• XLogP: 8.21
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.61
LogP ≤ 5	8.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870133) is 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CC1CCC2CC(C3CCC(c4cc(F)c(OC/C=C/C)c(F)c4)CC3)CCC2C1.

What is the InChIKey of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is RDXNYERCYKAWCS-HWKANZROSA-N. The full InChI is InChI=1S/C28H38F2O/c1-3-5-14-31-28-26(29)17-25(18-27(28)30)21-10-8-20(9-11-21)23-13-12-22-15-19(4-2)6-7-24(22)16-23/h3-5,17-24H,2,6-16H2,1H3/b5-3+.

What are the key properties of 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 428.61 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[(E)-but-2-enoxy]-3,5-difluorophenyl]cyclohexyl]-6-ethenyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).