5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione

C36H30O7 — CID 144539172

About 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione

5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione (PubChem CID 144539172) has the molecular formula C36H30O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione
• PubChem CID: 144539172
• Molecular Formula: C36H30O7
• Molecular Weight: 574.63 g/mol
• Exact Mass: 574.20
• IUPAC Name: 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione
• SMILES: C=C1OC(=O)c2cc(Oc3c(C)cc(C(C)(C)c4cc(C)c(Oc5ccc6c(c5)C(=O)OC6=O)c(C)c4)cc3C)ccc21
• InChI: InChI=1S/C36H30O7/c1-18-12-23(13-19(2)31(18)41-25-8-10-27-22(5)40-34(38)29(27)16-25)36(6,7)24-14-20(3)32(21(4)15-24)42-26-9-11-28-30(17-26)35(39)43-33(28)37/h8-17H,5H2,1-4,6-7H3
• InChIKey: ZLFJBZOBPOVCSQ-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.63
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione?

The IUPAC name of 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione (CID 144539172) is 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione.

What is the SMILES notation for 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione?

The canonical SMILES for 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione is C=C1OC(=O)c2cc(Oc3c(C)cc(C(C)(C)c4cc(C)c(Oc5ccc6c(c5)C(=O)OC6=O)c(C)c4)cc3C)ccc21.

What is the InChIKey of 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione?

The InChIKey is ZLFJBZOBPOVCSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O7/c1-18-12-23(13-19(2)31(18)41-25-8-10-27-22(5)40-34(38)29(27)16-25)36(6,7)24-14-20(3)32(21(4)15-24)42-26-9-11-28-30(17-26)35(39)43-33(28)37/h8-17H,5H2,1-4,6-7H3.

What are the key properties of 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione?

5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione has a molecular weight of 574.63 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[2-[3,5-dimethyl-4-[(1-methylidene-3-oxo-2-benzofuran-5-yl)oxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]-2-benzofuran-1,3-dione is sourced from PubChem (CID 144539172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).