(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C27H24BrNO6 — CID 95399785

About (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399785) has the molecular formula C27H24BrNO6 and a molecular weight of 538.39 g/mol. Its IUPAC name is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399785
• Molecular Formula: C27H24BrNO6
• Molecular Weight: 538.39 g/mol
• Exact Mass: 537.08
• IUPAC Name: (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccc(OC)c(OC)c2)CO3)C1=O
• InChI: InChI=1S/C27H24BrNO6/c1-31-21-8-5-18(28)11-17(21)12-25-26(30)19-6-9-22-20(27(19)35-25)14-29(15-34-22)13-16-4-7-23(32-2)24(10-16)33-3/h4-12H,13-15H2,1-3H3/b25-12-
• InChIKey: DZHQYSONSNCHNP-ROTLSHHCSA-N
• XLogP: 5.44
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.39
LogP ≤ 5	5.44
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-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399785) is (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(Br)cc1/C=C1\Oc2c(ccc3c2CN(Cc2ccc(OC)c(OC)c2)CO3)C1=O.

What is the InChIKey of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is DZHQYSONSNCHNP-ROTLSHHCSA-N. The full InChI is InChI=1S/C27H24BrNO6/c1-31-21-8-5-18(28)11-17(21)12-25-26(30)19-6-9-22-20(27(19)35-25)14-29(15-34-22)13-16-4-7-23(32-2)24(10-16)33-3/h4-12H,13-15H2,1-3H3/b25-12-.

What are the key properties of (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 538.39 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-8-[(3,4-dimethoxyphenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).