1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene

C34H45F3O3 — CID 89430953

About 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene (PubChem CID 89430953) has the molecular formula C34H45F3O3 and a molecular weight of 558.73 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene.

Molecular Properties

• Compound Name: 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
• PubChem CID: 89430953
• Molecular Formula: C34H45F3O3
• Molecular Weight: 558.73 g/mol
• Exact Mass: 558.33
• IUPAC Name: 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene
• SMILES: C=CCCCOc1ccc(OCC2CCC(c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F
• InChI: InChI=1S/C34H45F3O3/c1-3-5-7-21-39-32-19-16-28(22-31(32)35)40-23-24-8-10-25(11-9-24)29-17-18-30(34(37)33(29)36)26-12-14-27(15-13-26)38-20-6-4-2/h3,16-19,22,24-27H,1,4-15,20-21,23H2,2H3
• InChIKey: QHUYDDPQMGXDGX-UHFFFAOYSA-N
• XLogP: 9.64
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.73
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene?

The IUPAC name of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene (CID 89430953) is 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene.

What is the SMILES notation for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene?

The canonical SMILES for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene is C=CCCCOc1ccc(OCC2CCC(c3ccc(C4CCC(OCCCC)CC4)c(F)c3F)CC2)cc1F.

What is the InChIKey of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene?

The InChIKey is QHUYDDPQMGXDGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45F3O3/c1-3-5-7-21-39-32-19-16-28(22-31(32)35)40-23-24-8-10-25(11-9-24)29-17-18-30(34(37)33(29)36)26-12-14-27(15-13-26)38-20-6-4-2/h3,16-19,22,24-27H,1,4-15,20-21,23H2,2H3.

What are the key properties of 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene?

1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene has a molecular weight of 558.73 g/mol, XLogP of 9.64, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxycyclohexyl)-2,3-difluoro-4-[4-[(3-fluoro-4-pent-4-enoxyphenoxy)methyl]cyclohexyl]benzene is sourced from PubChem (CID 89430953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).