[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C28H38F2O3 — CID 139870320

About [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139870320) has the molecular formula C28H38F2O3 and a molecular weight of 460.61 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• PubChem CID: 139870320
• Molecular Formula: C28H38F2O3
• Molecular Weight: 460.61 g/mol
• Exact Mass: 460.28
• IUPAC Name: [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
• SMILES: C/C=C/COc1c(F)cc(OC(=O)C2CCC(C3CCC4CC(C)CCC4C3)CC2)cc1F
• InChI: InChI=1S/C28H38F2O3/c1-3-4-13-32-27-25(29)16-24(17-26(27)30)33-28(31)20-9-7-19(8-10-20)22-12-11-21-14-18(2)5-6-23(21)15-22/h3-4,16-23H,5-15H2,1-2H3/b4-3+
• InChIKey: OMGHBFKLULIQDG-ONEGZZNKSA-N
• XLogP: 7.48
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.61
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139870320) is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is C/C=C/COc1c(F)cc(OC(=O)C2CCC(C3CCC4CC(C)CCC4C3)CC2)cc1F.

What is the InChIKey of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

The InChIKey is OMGHBFKLULIQDG-ONEGZZNKSA-N. The full InChI is InChI=1S/C28H38F2O3/c1-3-4-13-32-27-25(29)16-24(17-26(27)30)33-28(31)20-9-7-19(8-10-20)22-12-11-21-14-18(2)5-6-23(21)15-22/h3-4,16-23H,5-15H2,1-2H3/b4-3+.

What are the key properties of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 460.61 g/mol, XLogP of 7.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139870320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).