2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H40F2O — CID 139866593

About 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866593) has the molecular formula C28H40F2O and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866593
• Molecular Formula: C28H40F2O
• Molecular Weight: 430.62 g/mol
• Exact Mass: 430.30
• IUPAC Name: 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1c(F)cc(C2CCC(C3CCC4CC(CCC)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C28H40F2O/c1-3-5-19-6-7-24-16-23(13-12-22(24)15-19)20-8-10-21(11-9-20)25-17-26(29)28(27(30)18-25)31-14-4-2/h4,17-24H,2-3,5-16H2,1H3
• InChIKey: SNSCQPTZWQSHDX-UHFFFAOYSA-N
• XLogP: 8.44
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.62
LogP ≤ 5	8.44
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-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866593) is 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1c(F)cc(C2CCC(C3CCC4CC(CCC)CCC4C3)CC2)cc1F.

What is the InChIKey of 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is SNSCQPTZWQSHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40F2O/c1-3-5-19-6-7-24-16-23(13-12-22(24)15-19)20-8-10-21(11-9-20)25-17-26(29)28(27(30)18-25)31-14-4-2/h4,17-24H,2-3,5-16H2,1H3.

What are the key properties of 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 430.62 g/mol, XLogP of 8.44, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,5-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).