(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one

C27H21BrO7 — CID 95398732

About (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one (PubChem CID 95398732) has the molecular formula C27H21BrO7 and a molecular weight of 537.36 g/mol. Its IUPAC name is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one
• PubChem CID: 95398732
• Molecular Formula: C27H21BrO7
• Molecular Weight: 537.36 g/mol
• Exact Mass: 536.05
• IUPAC Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one
• SMILES: COc1ccc(C(=O)COc2cc(C)c3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1
• InChI: InChI=1S/C27H21BrO7/c1-15-7-21(33-13-22(29)16-3-5-20(31-2)6-4-16)11-23-25(15)26(30)24(35-23)10-17-8-19(28)9-18-12-32-14-34-27(17)18/h3-11H,12-14H2,1-2H3/b24-10-
• InChIKey: IUBZTCIJRAHTNT-VROXFSQNSA-N
• XLogP: 5.51
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.36
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one (CID 95398732) is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one is COc1ccc(C(=O)COc2cc(C)c3c(c2)O/C(=C\c2cc(Br)cc4c2OCOC4)C3=O)cc1.

What is the InChIKey of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one?

The InChIKey is IUBZTCIJRAHTNT-VROXFSQNSA-N. The full InChI is InChI=1S/C27H21BrO7/c1-15-7-21(33-13-22(29)16-3-5-20(31-2)6-4-16)11-23-25(15)26(30)24(35-23)10-17-8-19(28)9-18-12-32-14-34-27(17)18/h3-11H,12-14H2,1-2H3/b24-10-.

What are the key properties of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one?

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one has a molecular weight of 537.36 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-6-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 95398732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).