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

C31H44F2O3 — CID 139866578

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

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139866578) has the molecular formula C31H44F2O3 and a molecular weight of 502.69 g/mol. Its IUPAC name is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139866578
• Molecular Formula: C31H44F2O3
• Molecular Weight: 502.69 g/mol
• Exact Mass: 502.33
• IUPAC Name: [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/COc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)cc1F
• InChI: InChI=1S/C31H44F2O3/c1-3-5-8-21-11-13-22(14-12-21)23-15-16-26-24(18-23)9-7-10-27(26)31(34)36-25-19-28(32)30(29(33)20-25)35-17-6-4-2/h4,6,19-24,26-27H,3,5,7-18H2,1-2H3/b6-4+
• InChIKey: YFJHMSCOUOOGMW-GQCTYLIASA-N
• XLogP: 8.65
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.69
LogP ≤ 5	8.65
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] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139866578) is [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

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

The canonical SMILES for [4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/COc1c(F)cc(OC(=O)C2CCCC3CC(C4CCC(CCCC)CC4)CCC32)cc1F.

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

The InChIKey is YFJHMSCOUOOGMW-GQCTYLIASA-N. The full InChI is InChI=1S/C31H44F2O3/c1-3-5-8-21-11-13-22(14-12-21)23-15-16-26-24(18-23)9-7-10-27(26)31(34)36-25-19-28(32)30(29(33)20-25)35-17-6-4-2/h4,6,19-24,26-27H,3,5,7-18H2,1-2H3/b6-4+.

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

[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 502.69 g/mol, XLogP of 8.65, 9 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] 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139866578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).