3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one

C36H34O4 — CID 59816304

About 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one

3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one (PubChem CID 59816304) has the molecular formula C36H34O4 and a molecular weight of 530.66 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one
• PubChem CID: 59816304
• Molecular Formula: C36H34O4
• Molecular Weight: 530.66 g/mol
• Exact Mass: 530.25
• IUPAC Name: 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one
• SMILES: Cc1cc(C)c2c(c1)C(c1ccc(C)c(C)c1)(C1(c3ccc(C)c(C)c3)C(=O)Oc3c(C)cc(C)cc31)C(=O)O2
• InChI: InChI=1S/C36H34O4/c1-19-13-25(7)31-29(15-19)35(33(37)39-31,27-11-9-21(3)23(5)17-27)36(28-12-10-22(4)24(6)18-28)30-16-20(2)14-26(8)32(30)40-34(36)38/h9-18H,1-8H3
• InChIKey: LLMWLQCMWYPHFZ-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.66
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one?

The IUPAC name of 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one (CID 59816304) is 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one.

What is the SMILES notation for 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one?

The canonical SMILES for 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one is Cc1cc(C)c2c(c1)C(c1ccc(C)c(C)c1)(C1(c3ccc(C)c(C)c3)C(=O)Oc3c(C)cc(C)cc31)C(=O)O2.

What is the InChIKey of 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one?

The InChIKey is LLMWLQCMWYPHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34O4/c1-19-13-25(7)31-29(15-19)35(33(37)39-31,27-11-9-21(3)23(5)17-27)36(28-12-10-22(4)24(6)18-28)30-16-20(2)14-26(8)32(30)40-34(36)38/h9-18H,1-8H3.

What are the key properties of 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one?

3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one has a molecular weight of 530.66 g/mol, XLogP of 7.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethylphenyl)-3-[3-(3,4-dimethylphenyl)-5,7-dimethyl-2-oxo-1-benzofuran-3-yl]-5,7-dimethyl-1-benzofuran-2-one is sourced from PubChem (CID 59816304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).