(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C27H22BrNO5 — CID 110276390

About (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276390) has the molecular formula C27H22BrNO5 and a molecular weight of 520.38 g/mol. Its IUPAC name is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 110276390
• Molecular Formula: C27H22BrNO5
• Molecular Weight: 520.38 g/mol
• Exact Mass: 519.07
• IUPAC Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: CC(c1ccccc1)N1COc2ccc3c(c2C1)O/C(=C\c1cc(Br)cc2c1OCOC2)C3=O
• InChI: InChI=1S/C27H22BrNO5/c1-16(17-5-3-2-4-6-17)29-12-22-23(32-14-29)8-7-21-25(30)24(34-27(21)22)11-18-9-20(28)10-19-13-31-15-33-26(18)19/h2-11,16H,12-15H2,1H3/b24-11-
• InChIKey: MLASQFGKAIGUKK-MYKKPKGFSA-N
• XLogP: 5.84
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.38
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276390) is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is CC(c1ccccc1)N1COc2ccc3c(c2C1)O/C(=C\c1cc(Br)cc2c1OCOC2)C3=O.

What is the InChIKey of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is MLASQFGKAIGUKK-MYKKPKGFSA-N. The full InChI is InChI=1S/C27H22BrNO5/c1-16(17-5-3-2-4-6-17)29-12-22-23(32-14-29)8-7-21-25(30)24(34-27(21)22)11-18-9-20(28)10-19-13-31-15-33-26(18)19/h2-11,16H,12-15H2,1H3/b24-11-.

What are the key properties of (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 520.38 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-(1-phenylethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).