ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol

C67H88BNO6 — CID 158395254

About ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol

ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol (PubChem CID 158395254) has the molecular formula C67H88BNO6 and a molecular weight of 1014.25 g/mol. Its IUPAC name is ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
• PubChem CID: 158395254
• Molecular Formula: C67H88BNO6
• Molecular Weight: 1014.25 g/mol
• Exact Mass: 1013.67
• IUPAC Name: ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol
• SMILES: CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C4(O)CCCC4)c(C)c3)cc2C)nc1
• InChI: InChI=1S/C35H43NO3.C32H45BO3/c1-6-35(7-2,29-13-12-28(25(4)21-29)17-20-34(38)18-9-10-19-34)30-14-15-31(26(5)22-30)32-16-11-27(24-36-32)23-33(37)39-8-3;1-9-32(10-2,26-14-13-25(23(3)21-26)17-20-31(34)18-11-12-19-31)27-15-16-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33/h11-17,20-22,24,38H,6-10,18-19,23H2,1-5H3;13-17,20-22,34H,9-12,18-19H2,1-8H3/b2*20-17+
• InChIKey: GXLVPBRLHSOWOQ-IWXILACKSA-N
• XLogP: 14.92
• TPSA: 98.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1014.25
LogP ≤ 5	14.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?

The IUPAC name of ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol (CID 158395254) is ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol.

What is the SMILES notation for ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?

The canonical SMILES for ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol is CCC(CC)(c1ccc(/C=C/C2(O)CCCC2)c(C)c1)c1ccc(B2OC(C)(C)C(C)(C)O2)c(C)c1.CCOC(=O)Cc1ccc(-c2ccc(C(CC)(CC)c3ccc(/C=C/C4(O)CCCC4)c(C)c3)cc2C)nc1.

What is the InChIKey of ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?

The InChIKey is GXLVPBRLHSOWOQ-IWXILACKSA-N. The full InChI is InChI=1S/C35H43NO3.C32H45BO3/c1-6-35(7-2,29-13-12-28(25(4)21-29)17-20-34(38)18-9-10-19-34)30-14-15-31(26(5)22-30)32-16-11-27(24-36-32)23-33(37)39-8-3;1-9-32(10-2,26-14-13-25(23(3)21-26)17-20-31(34)18-11-12-19-31)27-15-16-28(24(4)22-27)33-35-29(5,6)30(7,8)36-33/h11-17,20-22,24,38H,6-10,18-19,23H2,1-5H3;13-17,20-22,34H,9-12,18-19H2,1-8H3/b2*20-17+.

What are the key properties of ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol?

ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol has a molecular weight of 1014.25 g/mol, XLogP of 14.92, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[4-[3-[4-[(E)-2-(1-hydroxycyclopentyl)ethenyl]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-3-pyridinyl]acetate;1-[(E)-2-[2-methyl-4-[3-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-3-yl]phenyl]ethenyl]cyclopentan-1-ol is sourced from PubChem (CID 158395254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).