[4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

C35H48O7 — CID 54385119

About [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate

[4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 54385119) has the molecular formula C35H48O7 and a molecular weight of 580.76 g/mol. Its IUPAC name is [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• PubChem CID: 54385119
• Molecular Formula: C35H48O7
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.34
• IUPAC Name: [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate
• SMILES: COC(=Cc1c(OC)c(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)C(C)(C)C)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C35H48O7/c1-32(2,3)24-20-25(33(4,5)6)29(42-31(38)35(10,11)12)23(28(24)40-14)19-26(39-13)27(36)21-15-17-22(18-16-21)41-30(37)34(7,8)9/h15-20H,1-14H3
• InChIKey: VCRMYNXYKHUEKV-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	8.06
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-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The IUPAC name of [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate (CID 54385119) is [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The canonical SMILES for [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is COC(=Cc1c(OC)c(C(C)(C)C)cc(C(C)(C)C)c1OC(=O)C(C)(C)C)C(=O)c1ccc(OC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

The InChIKey is VCRMYNXYKHUEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O7/c1-32(2,3)24-20-25(33(4,5)6)29(42-31(38)35(10,11)12)23(28(24)40-14)19-26(39-13)27(36)21-15-17-22(18-16-21)41-30(37)34(7,8)9/h15-20H,1-14H3.

What are the key properties of [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate?

[4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 580.76 g/mol, XLogP of 8.06, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[3-[3,5-ditert-butyl-2-(2,2-dimethylpropanoyloxy)-6-methoxyphenyl]-2-methoxyprop-2-enoyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 54385119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).