10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

C27H24N2O8 — CID 67281516

About 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid

10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (PubChem CID 67281516) has the molecular formula C27H24N2O8 and a molecular weight of 504.50 g/mol. Its IUPAC name is 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.

Molecular Properties

• Compound Name: 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• PubChem CID: 67281516
• Molecular Formula: C27H24N2O8
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.15
• IUPAC Name: 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
• SMILES: CCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CNc3cccc(C#N)c3)c1O2
• InChI: InChI=1S/C27H24N2O8/c1-4-35-12-18-22(31)21(26(32)33)14(3)23-25(18)37-27(34)20-13(2)8-19(30)17(24(20)36-23)11-29-16-7-5-6-15(9-16)10-28/h5-9,29-31H,4,11-12H2,1-3H3,(H,32,33)
• InChIKey: JCERJTXJIDGYDZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 158.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The IUPAC name of 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid (CID 67281516) is 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid.

What is the SMILES notation for 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The canonical SMILES for 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is CCOCc1c(O)c(C(=O)O)c(C)c2c1OC(=O)c1c(C)cc(O)c(CNc3cccc(C#N)c3)c1O2.

What is the InChIKey of 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

The InChIKey is JCERJTXJIDGYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O8/c1-4-35-12-18-22(31)21(26(32)33)14(3)23-25(18)37-27(34)20-13(2)8-19(30)17(24(20)36-23)11-29-16-7-5-6-15(9-16)10-28/h5-9,29-31H,4,11-12H2,1-3H3,(H,32,33).

What are the key properties of 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid?

10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid has a molecular weight of 504.50 g/mol, XLogP of 4.76, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[(3-cyanoanilino)methyl]-4-(ethoxymethyl)-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid is sourced from PubChem (CID 67281516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).