[4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate

C30H35F3O3 — CID 118316792

About [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate

[4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate (PubChem CID 118316792) has the molecular formula C30H35F3O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
• PubChem CID: 118316792
• Molecular Formula: C30H35F3O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate
• SMILES: CCOc1ccc(C2CCC(C(=O)Oc3ccc(C4CCC(/C=C(/C)F)CC4)cc3)CC2)c(F)c1F
• InChI: InChI=1S/C30H35F3O3/c1-3-35-27-17-16-26(28(32)29(27)33)23-8-10-24(11-9-23)30(34)36-25-14-12-22(13-15-25)21-6-4-20(5-7-21)18-19(2)31/h12-18,20-21,23-24H,3-11H2,1-2H3/b19-18-
• InChIKey: JHRGMTDCIMUXBD-HNENSFHCSA-N
• XLogP: 8.39
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?

The IUPAC name of [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate (CID 118316792) is [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate.

What is the SMILES notation for [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?

The canonical SMILES for [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate is CCOc1ccc(C2CCC(C(=O)Oc3ccc(C4CCC(/C=C(/C)F)CC4)cc3)CC2)c(F)c1F.

What is the InChIKey of [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?

The InChIKey is JHRGMTDCIMUXBD-HNENSFHCSA-N. The full InChI is InChI=1S/C30H35F3O3/c1-3-35-27-17-16-26(28(32)29(27)33)23-8-10-24(11-9-23)30(34)36-25-14-12-22(13-15-25)21-6-4-20(5-7-21)18-19(2)31/h12-18,20-21,23-24H,3-11H2,1-2H3/b19-18-.

What are the key properties of [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate?

[4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate has a molecular weight of 500.60 g/mol, XLogP of 8.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(Z)-2-fluoroprop-1-enyl]cyclohexyl]phenyl] 4-(4-ethoxy-2,3-difluorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 118316792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).