3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one

C32H26N4O7 — CID 98120325

About 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one

3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one (PubChem CID 98120325) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one.

Molecular Properties

• Compound Name: 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one
• PubChem CID: 98120325
• Molecular Formula: C32H26N4O7
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one
• SMILES: Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3)ccc12
• InChI: InChI=1S/C32H26N4O7/c1-20-25-14-16-30(21(2)31(25)43-32(37)26(20)17-22-9-5-3-6-10-22)42-19-28(23-11-7-4-8-12-23)34-33-27-15-13-24(35(38)39)18-29(27)36(40)41/h3-16,18,33H,17,19H2,1-2H3/b34-28+
• InChIKey: CBVHRZYDEBDIBN-CDSHQWRTSA-N
• XLogP: 6.71
• TPSA: 150.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one?

The IUPAC name of 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one (CID 98120325) is 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one.

What is the SMILES notation for 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one?

The canonical SMILES for 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one is Cc1c(Cc2ccccc2)c(=O)oc2c(C)c(OC/C(=N\Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c3ccccc3)ccc12.

What is the InChIKey of 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one?

The InChIKey is CBVHRZYDEBDIBN-CDSHQWRTSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-20-25-14-16-30(21(2)31(25)43-32(37)26(20)17-22-9-5-3-6-10-22)42-19-28(23-11-7-4-8-12-23)34-33-27-15-13-24(35(38)39)18-29(27)36(40)41/h3-16,18,33H,17,19H2,1-2H3/b34-28+.

What are the key properties of 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one?

3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one has a molecular weight of 578.58 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-7-[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethoxy]-4,8-dimethylchromen-2-one is sourced from PubChem (CID 98120325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).