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

C28H23BrClNO5 — CID 95399628

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

(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (PubChem CID 95399628) has the molecular formula C28H23BrClNO5 and a molecular weight of 568.85 g/mol. Its IUPAC name is (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

Molecular Properties

• Compound Name: (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
• PubChem CID: 95399628
• Molecular Formula: C28H23BrClNO5
• Molecular Weight: 568.85 g/mol
• Exact Mass: 567.04
• IUPAC Name: (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one
• SMILES: Cc1c2c(cc3c1O/C(=C\c1cc(Br)cc4c1OCOC4)C3=O)CN(CCc1ccc(Cl)cc1)CO2
• InChI: InChI=1S/C28H23BrClNO5/c1-16-26-19(12-31(14-34-26)7-6-17-2-4-22(30)5-3-17)10-23-25(32)24(36-27(16)23)11-18-8-21(29)9-20-13-33-15-35-28(18)20/h2-5,8-11H,6-7,12-15H2,1H3/b24-11-
• InChIKey: NKXXWEAGMHYYTG-MYKKPKGFSA-N
• XLogP: 6.29
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.85
LogP ≤ 5	6.29
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 (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one?

The IUPAC name of (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one (CID 95399628) is (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one.

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

The canonical SMILES for (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is Cc1c2c(cc3c1O/C(=C\c1cc(Br)cc4c1OCOC4)C3=O)CN(CCc1ccc(Cl)cc1)CO2.

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

The InChIKey is NKXXWEAGMHYYTG-MYKKPKGFSA-N. The full InChI is InChI=1S/C28H23BrClNO5/c1-16-26-19(12-31(14-34-26)7-6-17-2-4-22(30)5-3-17)10-23-25(32)24(36-27(16)23)11-18-8-21(29)9-20-13-33-15-35-28(18)20/h2-5,8-11H,6-7,12-15H2,1H3/b24-11-.

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

(7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one has a molecular weight of 568.85 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7Z)-7-[(6-bromo-4H-1,3-benzodioxin-8-yl)methylidene]-3-[2-(4-chlorophenyl)ethyl]-9-methyl-2,4-dihydrofuro[3,2-g][1,3]benzoxazin-6-one is sourced from PubChem (CID 95399628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).