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

C27H22BrNO6 — CID 95399825

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

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399825) has the molecular formula C27H22BrNO6 and a molecular weight of 536.38 g/mol. Its IUPAC name is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399825
• Molecular Formula: C27H22BrNO6
• Molecular Weight: 536.38 g/mol
• Exact Mass: 535.06
• IUPAC Name: (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(Br)cc3c2OCOC3)C4=O)cc1
• InChI: InChI=1S/C27H22BrNO6/c1-31-20-4-2-16(3-5-20)11-29-12-22-23(33-14-29)7-6-21-25(30)24(35-27(21)22)10-17-8-19(28)9-18-13-32-15-34-26(17)18/h2-10H,11-15H2,1H3/b24-10-
• InChIKey: JQNDTHZDBPQAQW-VROXFSQNSA-N
• XLogP: 5.29
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.38
LogP ≤ 5	5.29
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]-8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399825) is (2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(CN2COc3ccc4c(c3C2)O/C(=C\c2cc(Br)cc3c2OCOC3)C4=O)cc1.

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

The InChIKey is JQNDTHZDBPQAQW-VROXFSQNSA-N. The full InChI is InChI=1S/C27H22BrNO6/c1-31-20-4-2-16(3-5-20)11-29-12-22-23(33-14-29)7-6-21-25(30)24(35-27(21)22)10-17-8-19(28)9-18-13-32-15-34-26(17)18/h2-10H,11-15H2,1H3/b24-10-.

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

(2Z)-2-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 536.38 g/mol, XLogP of 5.29, 4 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]-8-[(4-methoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).