(2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C30H26Cl2N2O4 — CID 95399770

About (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399770) has the molecular formula C30H26Cl2N2O4 and a molecular weight of 549.45 g/mol. Its IUPAC name is (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399770
• Molecular Formula: C30H26Cl2N2O4
• Molecular Weight: 549.45 g/mol
• Exact Mass: 548.13
• IUPAC Name: (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: CCn1cc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2ccc(Cl)cc2Cl)C4)c2cc(OC)ccc21
• InChI: InChI=1S/C30H26Cl2N2O4/c1-4-34-14-19(22-12-21(36-3)7-8-25(22)34)10-27-29(35)28-17(2)9-26-23(30(28)38-27)15-33(16-37-26)13-18-5-6-20(31)11-24(18)32/h5-12,14H,4,13,15-16H2,1-3H3/b27-10-
• InChIKey: GSTBQVKKHKYSFY-NCAUGAEKSA-N
• XLogP: 7.25
• TPSA: 52.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.45
LogP ≤ 5	7.25
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)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399770) is (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

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

The canonical SMILES for (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is CCn1cc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(Cc2ccc(Cl)cc2Cl)C4)c2cc(OC)ccc21.

What is the InChIKey of (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is GSTBQVKKHKYSFY-NCAUGAEKSA-N. The full InChI is InChI=1S/C30H26Cl2N2O4/c1-4-34-14-19(22-12-21(36-3)7-8-25(22)34)10-27-29(35)28-17(2)9-26-23(30(28)38-27)15-33(16-37-26)13-18-5-6-20(31)11-24(18)32/h5-12,14H,4,13,15-16H2,1-3H3/b27-10-.

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

(2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 549.45 g/mol, XLogP of 7.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-8-[(2,4-dichlorophenyl)methyl]-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-4-methyl-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).