(2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one

C27H22BrNO3 — CID 35494133

About (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one

(2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 35494133) has the molecular formula C27H22BrNO3 and a molecular weight of 488.38 g/mol. Its IUPAC name is (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
• PubChem CID: 35494133
• Molecular Formula: C27H22BrNO3
• Molecular Weight: 488.38 g/mol
• Exact Mass: 487.08
• IUPAC Name: (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
• SMILES: CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21
• InChI: InChI=1S/C27H22BrNO3/c1-3-29-15-19(21-6-4-5-7-23(21)29)14-25-26(30)22-12-13-24(17(2)27(22)32-25)31-16-18-8-10-20(28)11-9-18/h4-15H,3,16H2,1-2H3/b25-14-
• InChIKey: DYLSTDMGEUUJHS-QFEZKATASA-N
• XLogP: 6.93
• TPSA: 40.46 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.38
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The IUPAC name of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one (CID 35494133) is (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The canonical SMILES for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one is CCn1cc(/C=C2\Oc3c(ccc(OCc4ccc(Br)cc4)c3C)C2=O)c2ccccc21.

What is the InChIKey of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The InChIKey is DYLSTDMGEUUJHS-QFEZKATASA-N. The full InChI is InChI=1S/C27H22BrNO3/c1-3-29-15-19(21-6-4-5-7-23(21)29)14-25-26(30)22-12-13-24(17(2)27(22)32-25)31-16-18-8-10-20(28)11-9-18/h4-15H,3,16H2,1-2H3/b25-14-.

What are the key properties of (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

(2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 488.38 g/mol, XLogP of 6.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 35494133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).