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

C26H18Cl3NO5 — CID 95399831

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

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399831) has the molecular formula C26H18Cl3NO5 and a molecular weight of 530.79 g/mol. Its IUPAC name is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399831
• Molecular Formula: C26H18Cl3NO5
• Molecular Weight: 530.79 g/mol
• Exact Mass: 529.03
• IUPAC Name: (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc1c2CN(Cc2ccc(Cl)c(Cl)c2)CO1
• InChI: InChI=1S/C26H18Cl3NO5/c27-17-6-15(25-16(7-17)11-32-13-34-25)8-23-24(31)18-2-4-22-19(26(18)35-23)10-30(12-33-22)9-14-1-3-20(28)21(29)5-14/h1-8H,9-13H2/b23-8-
• InChIKey: QZWIHIHIFAODGC-NYAPKIOYSA-N
• XLogP: 6.48
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.79
LogP ≤ 5	6.48
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-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399831) is (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

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

The canonical SMILES for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is O=C1/C(=C/c2cc(Cl)cc3c2OCOC3)Oc2c1ccc1c2CN(Cc2ccc(Cl)c(Cl)c2)CO1.

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

The InChIKey is QZWIHIHIFAODGC-NYAPKIOYSA-N. The full InChI is InChI=1S/C26H18Cl3NO5/c27-17-6-15(25-16(7-17)11-32-13-34-25)8-23-24(31)18-2-4-22-19(26(18)35-23)10-30(12-33-22)9-14-1-3-20(28)21(29)5-14/h1-8H,9-13H2/b23-8-.

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

(2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 530.79 g/mol, XLogP of 6.48, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methylidene]-8-[(3,4-dichlorophenyl)methyl]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).