(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate

C65H86BFO6 — CID 159662092

About (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate

(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate (PubChem CID 159662092) has the molecular formula C65H86BFO6 and a molecular weight of 993.21 g/mol. Its IUPAC name is (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate.

Molecular Properties

• Compound Name: (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate
• PubChem CID: 159662092
• Molecular Formula: C65H86BFO6
• Molecular Weight: 993.21 g/mol
• Exact Mass: 992.65
• IUPAC Name: (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate
• SMILES: CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)OC)c(F)c3)cc2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C)CC
• InChI: InChI=1S/C34H41FO3.C31H45BO3/c1-7-33(37,8-2)20-19-25-13-18-30(21-24(25)5)34(9-3,10-4)29-16-14-26(15-17-29)27-11-12-28(31(35)22-27)23-32(36)38-6;1-10-30(33,11-2)21-20-24-14-15-26(22-23(24)5)31(12-3,13-4)25-16-18-27(19-17-25)32-34-28(6,7)29(8,9)35-32/h11-22,37H,7-10,23H2,1-6H3;14-22,33H,10-13H2,1-9H3/b20-19+;21-20+
• InChIKey: MSYCJQNKAVIHKD-JOYMYBEKSA-N
• XLogP: 15.15
• TPSA: 85.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.21
LogP ≤ 5	15.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate?

The IUPAC name of (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate (CID 159662092) is (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate.

What is the SMILES notation for (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate?

The canonical SMILES for (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate is CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(-c3ccc(CC(=O)OC)c(F)c3)cc2)cc1C)CC.CCC(O)(/C=C/c1ccc(C(CC)(CC)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1C)CC.

What is the InChIKey of (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate?

The InChIKey is MSYCJQNKAVIHKD-JOYMYBEKSA-N. The full InChI is InChI=1S/C34H41FO3.C31H45BO3/c1-7-33(37,8-2)20-19-25-13-18-30(21-24(25)5)34(9-3,10-4)29-16-14-26(15-17-29)27-11-12-28(31(35)22-27)23-32(36)38-6;1-10-30(33,11-2)21-20-24-14-15-26(22-23(24)5)31(12-3,13-4)25-16-18-27(19-17-25)32-34-28(6,7)29(8,9)35-32/h11-22,37H,7-10,23H2,1-6H3;14-22,33H,10-13H2,1-9H3/b20-19+;21-20+.

What are the key properties of (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate?

(E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate has a molecular weight of 993.21 g/mol, XLogP of 15.15, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-ethyl-1-[2-methyl-4-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]pent-1-en-3-ol;methyl 2-[4-[4-[3-[4-[(E)-3-ethyl-3-hydroxypent-1-enyl]-3-methylphenyl]pentan-3-yl]phenyl]-2-fluorophenyl]acetate is sourced from PubChem (CID 159662092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).