N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C25H21BrN4O7 — CID 135822731

About N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135822731) has the molecular formula C25H21BrN4O7 and a molecular weight of 569.37 g/mol. Its IUPAC name is N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135822731
• Molecular Formula: C25H21BrN4O7
• Molecular Weight: 569.37 g/mol
• Exact Mass: 568.06
• IUPAC Name: N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C(\C)c2cc(Br)c(O)cc2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H21BrN4O7/c1-14(17-12-18(26)22(32)13-21(17)31)28-29-25(34)19(27-24(33)16-6-4-3-5-7-16)10-15-8-9-23(37-2)20(11-15)30(35)36/h3-13,31-32H,1-2H3,(H,27,33)(H,29,34)/b19-10?,28-14+
• InChIKey: GTURXACOBNRJGC-CHMWUZQESA-N
• XLogP: 4.09
• TPSA: 163.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.37
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135822731) is N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(C=C(NC(=O)c2ccccc2)C(=O)N/N=C(\C)c2cc(Br)c(O)cc2O)cc1[N+](=O)[O-].

What is the InChIKey of N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is GTURXACOBNRJGC-CHMWUZQESA-N. The full InChI is InChI=1S/C25H21BrN4O7/c1-14(17-12-18(26)22(32)13-21(17)31)28-29-25(34)19(27-24(33)16-6-4-3-5-7-16)10-15-8-9-23(37-2)20(11-15)30(35)36/h3-13,31-32H,1-2H3,(H,27,33)(H,29,34)/b19-10?,28-14+.

What are the key properties of N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 569.37 g/mol, XLogP of 4.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2E)-2-[1-(5-bromo-2,4-dihydroxyphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135822731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).