[4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C32H42O7 — CID 54548255

About [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 54548255) has the molecular formula C32H42O7 and a molecular weight of 538.68 g/mol. Its IUPAC name is [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 54548255
• Molecular Formula: C32H42O7
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.29
• IUPAC Name: [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: CCOc1cc(OC(=O)C(C)(C)C)c(C(C)(C)C)cc1C=C(OC)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C32H42O7/c1-12-37-24-19-25(39-29(35)32(8,9)10)23(30(2,3)4)17-21(24)18-26(36-11)27(33)20-13-15-22(16-14-20)38-28(34)31(5,6)7/h13-19H,12H2,1-11H3
• InChIKey: ZICDPHACIGAKRE-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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 [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 54548255) is [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is CCOc1cc(OC(=O)C(C)(C)C)c(C(C)(C)C)cc1C=C(OC)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is ZICDPHACIGAKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O7/c1-12-37-24-19-25(39-29(35)32(8,9)10)23(30(2,3)4)17-21(24)18-26(36-11)27(33)20-13-15-22(16-14-20)38-28(34)31(5,6)7/h13-19H,12H2,1-11H3.

What are the key properties of [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 538.68 g/mol, XLogP of 7.16, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[5-tert-butyl-4-(2,2-dimethylpropanoyloxy)-2-ethoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54548255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).