N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H16Br2N4O5 — CID 137207080

About N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 137207080) has the molecular formula C23H16Br2N4O5 and a molecular weight of 588.21 g/mol. Its IUPAC name is N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 137207080
• Molecular Formula: C23H16Br2N4O5
• Molecular Weight: 588.21 g/mol
• Exact Mass: 585.95
• IUPAC Name: N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(NN=Cc1cc(Br)c(O)c(Br)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
• InChI: InChI=1S/C23H16Br2N4O5/c24-18-10-15(11-19(25)21(18)30)13-26-28-23(32)20(27-22(31)16-4-2-1-3-5-16)12-14-6-8-17(9-7-14)29(33)34/h1-13,30H,(H,27,31)(H,28,32)/b20-12+,26-13?
• InChIKey: QFVHMVXTCXERLL-QRGXSCNXSA-N
• XLogP: 4.75
• TPSA: 133.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.21
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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 N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 137207080) is N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is O=C(NN=Cc1cc(Br)c(O)c(Br)c1)/C(=C\c1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.

What is the InChIKey of N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is QFVHMVXTCXERLL-QRGXSCNXSA-N. The full InChI is InChI=1S/C23H16Br2N4O5/c24-18-10-15(11-19(25)21(18)30)13-26-28-23(32)20(27-22(31)16-4-2-1-3-5-16)12-14-6-8-17(9-7-14)29(33)34/h1-13,30H,(H,27,31)(H,28,32)/b20-12+,26-13?.

What are the key properties of N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 588.21 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazinyl]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137207080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).