(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one

C29H27NO4 — CID 35493989

About (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one

(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one (PubChem CID 35493989) has the molecular formula C29H27NO4 and a molecular weight of 453.54 g/mol. Its IUPAC name is (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
• PubChem CID: 35493989
• Molecular Formula: C29H27NO4
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.19
• IUPAC Name: (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
• SMILES: COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C
• InChI: InChI=1S/C29H27NO4/c1-17-6-7-18(2)21(12-17)16-33-26-11-9-23-28(31)27(34-29(23)19(26)3)13-20-15-30(4)25-10-8-22(32-5)14-24(20)25/h6-15H,16H2,1-5H3/b27-13-
• InChIKey: NJZNQSGWKHTXQP-WKIKZPBSSA-N
• XLogP: 6.31
• TPSA: 49.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The IUPAC name of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one (CID 35493989) is (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The canonical SMILES for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one is COc1ccc2c(c1)c(/C=C1\Oc3c(ccc(OCc4cc(C)ccc4C)c3C)C1=O)cn2C.

What is the InChIKey of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

The InChIKey is NJZNQSGWKHTXQP-WKIKZPBSSA-N. The full InChI is InChI=1S/C29H27NO4/c1-17-6-7-18(2)21(12-17)16-33-26-11-9-23-28(31)27(34-29(23)19(26)3)13-20-15-30(4)25-10-8-22(32-5)14-24(20)25/h6-15H,16H2,1-5H3/b27-13-.

What are the key properties of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one?

(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one has a molecular weight of 453.54 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one is sourced from PubChem (CID 35493989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).