[(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate

C39H47FO7 — CID 145412060

About [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate

[(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate (PubChem CID 145412060) has the molecular formula C39H47FO7 and a molecular weight of 646.80 g/mol. Its IUPAC name is [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate.

Molecular Properties

• Compound Name: [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate
• PubChem CID: 145412060
• Molecular Formula: C39H47FO7
• Molecular Weight: 646.80 g/mol
• Exact Mass: 646.33
• IUPAC Name: [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate
• SMILES: C=C(C)C(=O)OC[C@H](CCOC(=O)C(C)CO)c1ccc(C2OCC(c3ccc(-c4ccc(CCCCC)cc4)c(F)c3)CO2)cc1
• InChI: InChI=1S/C39H47FO7/c1-5-6-7-8-28-9-11-30(12-10-28)35-18-17-32(21-36(35)40)34-24-46-39(47-25-34)31-15-13-29(14-16-31)33(23-45-37(42)26(2)3)19-20-44-38(43)27(4)22-41/h9-18,21,27,33-34,39,41H,2,5-8,19-20,22-25H2,1,3-4H3/t27?,33-,34?,39?/m0/s1
• InChIKey: HEKXHGMYBGWJFE-ZSGRSKKBSA-N
• XLogP: 7.82
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.80
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate?

The IUPAC name of [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate (CID 145412060) is [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate.

What is the SMILES notation for [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate?

The canonical SMILES for [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate is C=C(C)C(=O)OC[C@H](CCOC(=O)C(C)CO)c1ccc(C2OCC(c3ccc(-c4ccc(CCCCC)cc4)c(F)c3)CO2)cc1.

What is the InChIKey of [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate?

The InChIKey is HEKXHGMYBGWJFE-ZSGRSKKBSA-N. The full InChI is InChI=1S/C39H47FO7/c1-5-6-7-8-28-9-11-30(12-10-28)35-18-17-32(21-36(35)40)34-24-46-39(47-25-34)31-15-13-29(14-16-31)33(23-45-37(42)26(2)3)19-20-44-38(43)27(4)22-41/h9-18,21,27,33-34,39,41H,2,5-8,19-20,22-25H2,1,3-4H3/t27?,33-,34?,39?/m0/s1.

What are the key properties of [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate?

[(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate has a molecular weight of 646.80 g/mol, XLogP of 7.82, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-1,3-dioxan-2-yl]phenyl]-4-(2-methylprop-2-enoyloxy)butyl] 3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 145412060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).