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

C27H38F2O — CID 139870126

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

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139870126) has the molecular formula C27H38F2O and a molecular weight of 416.60 g/mol. Its IUPAC name is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139870126
• Molecular Formula: C27H38F2O
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.29
• IUPAC Name: 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C=CCOc1ccc(C2CCC(C3CCC4CC(CC)CCC4C3)CC2)c(F)c1F
• InChI: InChI=1S/C27H38F2O/c1-3-15-30-25-14-13-24(26(28)27(25)29)20-9-7-19(8-10-20)22-12-11-21-16-18(4-2)5-6-23(21)17-22/h3,13-14,18-23H,1,4-12,15-17H2,2H3
• InChIKey: FXANEGLIRJCVCK-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	8.05
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-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139870126) is 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C=CCOc1ccc(C2CCC(C3CCC4CC(CC)CCC4C3)CC2)c(F)c1F.

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

The InChIKey is FXANEGLIRJCVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F2O/c1-3-15-30-25-14-13-24(26(28)27(25)29)20-9-7-19(8-10-20)22-12-11-21-16-18(4-2)5-6-23(21)17-22/h3,13-14,18-23H,1,4-12,15-17H2,2H3.

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

2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 416.60 g/mol, XLogP of 8.05, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,3-difluoro-4-prop-2-enoxyphenyl)cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139870126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).