(3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C29H40F2O3 — CID 139868199

About (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868199) has the molecular formula C29H40F2O3 and a molecular weight of 474.63 g/mol. Its IUPAC name is (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

• Compound Name: (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• PubChem CID: 139868199
• Molecular Formula: C29H40F2O3
• Molecular Weight: 474.63 g/mol
• Exact Mass: 474.29
• IUPAC Name: (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
• SMILES: C/C=C/CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(OC)c(F)c3)C2)CC1
• InChI: InChI=1S/C29H40F2O3/c1-3-4-5-7-19-10-12-20(13-11-19)21-14-15-24-22(16-21)8-6-9-25(24)29(32)34-23-17-26(30)28(33-2)27(31)18-23/h3-4,17-22,24-25H,5-16H2,1-2H3/b4-3+
• InChIKey: VYDIZLKKRACBTR-ONEGZZNKSA-N
• XLogP: 7.87
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.63
LogP ≤ 5	7.87
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 (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The IUPAC name of (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868199) is (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

What is the SMILES notation for (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The canonical SMILES for (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C/C=C/CCC1CCC(C2CCC3C(CCCC3C(=O)Oc3cc(F)c(OC)c(F)c3)C2)CC1.

What is the InChIKey of (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

The InChIKey is VYDIZLKKRACBTR-ONEGZZNKSA-N. The full InChI is InChI=1S/C29H40F2O3/c1-3-4-5-7-19-10-12-20(13-11-19)21-14-15-24-22(16-21)8-6-9-25(24)29(32)34-23-17-26(30)28(33-2)27(31)18-23/h3-4,17-22,24-25H,5-16H2,1-2H3/b4-3+.

What are the key properties of (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?

(3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 474.63 g/mol, XLogP of 7.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-difluoro-4-methoxyphenyl) 6-[4-[(E)-pent-3-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).