(E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid

C40H58N2O8 — CID 174321328

About (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid

(E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid (PubChem CID 174321328) has the molecular formula C40H58N2O8 and a molecular weight of 694.91 g/mol. Its IUPAC name is (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid
• PubChem CID: 174321328
• Molecular Formula: C40H58N2O8
• Molecular Weight: 694.91 g/mol
• Exact Mass: 694.42
• IUPAC Name: (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid
• SMILES: Cc1cccc(C)c1/C(C(=O)O)=C(\OCc1ccccc1)C1CCC(OCCN2CCN(CCOCCOCC(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C40H58N2O8/c1-30-10-9-11-31(2)36(30)37(39(44)45)38(49-28-32-12-7-6-8-13-32)33-14-16-34(17-15-33)48-25-23-42-20-18-41(19-21-42)22-24-46-26-27-47-29-35(43)50-40(3,4)5/h6-13,33-34H,14-29H2,1-5H3,(H,44,45)/b38-37+
• InChIKey: PAXILUMXDBSORZ-HEFFKOSUSA-N
• XLogP: 5.88
• TPSA: 107.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.91
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid?

The IUPAC name of (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid (CID 174321328) is (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid.

What is the SMILES notation for (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid?

The canonical SMILES for (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid is Cc1cccc(C)c1/C(C(=O)O)=C(\OCc1ccccc1)C1CCC(OCCN2CCN(CCOCCOCC(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid?

The InChIKey is PAXILUMXDBSORZ-HEFFKOSUSA-N. The full InChI is InChI=1S/C40H58N2O8/c1-30-10-9-11-31(2)36(30)37(39(44)45)38(49-28-32-12-7-6-8-13-32)33-14-16-34(17-15-33)48-25-23-42-20-18-41(19-21-42)22-24-46-26-27-47-29-35(43)50-40(3,4)5/h6-13,33-34H,14-29H2,1-5H3,(H,44,45)/b38-37+.

What are the key properties of (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid?

(E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid has a molecular weight of 694.91 g/mol, XLogP of 5.88, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-(2,6-dimethylphenyl)-3-[4-[2-[4-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethyl]piperazin-1-yl]ethoxy]cyclohexyl]-3-phenylmethoxyprop-2-enoic acid is sourced from PubChem (CID 174321328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).