3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one

C25H20N4O7 — CID 54720338

About 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one

3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one (PubChem CID 54720338) has the molecular formula C25H20N4O7 and a molecular weight of 488.46 g/mol. Its IUPAC name is 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one.

Molecular Properties

• Compound Name: 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
• PubChem CID: 54720338
• Molecular Formula: C25H20N4O7
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.13
• IUPAC Name: 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one
• SMILES: CC(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H20N4O7/c1-15(26-27-20-12-11-17(28(32)33)14-21(20)29(34)35)13-19(16-7-3-2-4-8-16)23-24(30)18-9-5-6-10-22(18)36-25(23)31/h2-12,14,19,27,30H,13H2,1H3/t19-/m0/s1
• InChIKey: KBNQBCQYQHNTPV-IBGZPJMESA-N
• XLogP: 5.32
• TPSA: 161.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one?

The IUPAC name of 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one (CID 54720338) is 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one.

What is the SMILES notation for 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one?

The canonical SMILES for 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one is CC(C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].

What is the InChIKey of 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one?

The InChIKey is KBNQBCQYQHNTPV-IBGZPJMESA-N. The full InChI is InChI=1S/C25H20N4O7/c1-15(26-27-20-12-11-17(28(32)33)14-21(20)29(34)35)13-19(16-7-3-2-4-8-16)23-24(30)18-9-5-6-10-22(18)36-25(23)31/h2-12,14,19,27,30H,13H2,1H3/t19-/m0/s1.

What are the key properties of 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one?

3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one has a molecular weight of 488.46 g/mol, XLogP of 5.32, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-3-[(2,4-dinitrophenyl)hydrazinylidene]-1-phenylbutyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54720338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).