1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione

C33H40O3 — CID 175357707

About 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione

1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione (PubChem CID 175357707) has the molecular formula C33H40O3 and a molecular weight of 484.68 g/mol. Its IUPAC name is 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
• PubChem CID: 175357707
• Molecular Formula: C33H40O3
• Molecular Weight: 484.68 g/mol
• Exact Mass: 484.30
• IUPAC Name: 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
• SMILES: Cc1c(C)c(C(=O)C(=O)c2ccccc2)c(C)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H40O3/c1-19-21(3)28(31(36)29(34)24-14-12-11-13-15-24)22(4)20(2)25(19)16-23-17-26(32(5,6)7)30(35)27(18-23)33(8,9)10/h11-15,17-18,35H,16H2,1-10H3
• InChIKey: ZKFZPYDWWVBVRA-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 54.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.68
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione?

The IUPAC name of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione (CID 175357707) is 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione.

What is the SMILES notation for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione?

The canonical SMILES for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione is Cc1c(C)c(C(=O)C(=O)c2ccccc2)c(C)c(C)c1Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione?

The InChIKey is ZKFZPYDWWVBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40O3/c1-19-21(3)28(31(36)29(34)24-14-12-11-13-15-24)22(4)20(2)25(19)16-23-17-26(32(5,6)7)30(35)27(18-23)33(8,9)10/h11-15,17-18,35H,16H2,1-10H3.

What are the key properties of 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione?

1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione has a molecular weight of 484.68 g/mol, XLogP of 7.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 175357707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).