[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

C40H47FO9 — CID 153425328

About [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate

[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 153425328) has the molecular formula C40H47FO9 and a molecular weight of 690.80 g/mol. Its IUPAC name is [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
• PubChem CID: 153425328
• Molecular Formula: C40H47FO9
• Molecular Weight: 690.80 g/mol
• Exact Mass: 690.32
• IUPAC Name: [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)Oc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc(-c2ccc(OC(=O)C(C)=O)c(OCCO)c2)c1OCCO
• InChI: InChI=1S/C40H47FO9/c1-5-6-7-8-27-9-11-28(12-10-27)29-13-15-32(34(41)22-29)31-21-33(38(48-20-18-43)37(24-31)50-39(45)25(2)3)30-14-16-35(49-40(46)26(4)44)36(23-30)47-19-17-42/h13-16,21-24,27-28,42-43H,2,5-12,17-20H2,1,3-4H3
• InChIKey: LSHRLMDESZKMOD-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.80
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The IUPAC name of [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate (CID 153425328) is [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate.

What is the SMILES notation for [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The canonical SMILES for [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc(-c2ccc(C3CCC(CCCCC)CC3)cc2F)cc(-c2ccc(OC(=O)C(C)=O)c(OCCO)c2)c1OCCO.

What is the InChIKey of [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?

The InChIKey is LSHRLMDESZKMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47FO9/c1-5-6-7-8-27-9-11-28(12-10-27)29-13-15-32(34(41)22-29)31-21-33(38(48-20-18-43)37(24-31)50-39(45)25(2)3)30-14-16-35(49-40(46)26(4)44)36(23-30)47-19-17-42/h13-16,21-24,27-28,42-43H,2,5-12,17-20H2,1,3-4H3.

What are the key properties of [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate?

[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 690.80 g/mol, XLogP of 7.73, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)-3-[3-(2-hydroxyethoxy)-4-(2-oxopropanoyloxy)phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 153425328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).