N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C25H22BrClN4O3 — CID 135648606

About N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135648606) has the molecular formula C25H22BrClN4O3 and a molecular weight of 541.83 g/mol. Its IUPAC name is N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135648606
• Molecular Formula: C25H22BrClN4O3
• Molecular Weight: 541.83 g/mol
• Exact Mass: 540.06
• IUPAC Name: N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1
• InChI: InChI=1S/C25H22BrClN4O3/c1-31(2)20-10-8-16(9-11-20)12-22(29-24(33)17-6-4-3-5-7-17)25(34)30-28-15-18-13-19(27)14-21(26)23(18)32/h3-15,32H,1-2H3,(H,29,33)(H,30,34)/b22-12+,28-15+
• InChIKey: LKPYGEKJKDMSEE-GPCNJOARSA-N
• XLogP: 4.80
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.83
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135648606) is N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)N/N=C/c2cc(Cl)cc(Br)c2O)cc1.

What is the InChIKey of N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LKPYGEKJKDMSEE-GPCNJOARSA-N. The full InChI is InChI=1S/C25H22BrClN4O3/c1-31(2)20-10-8-16(9-11-20)12-22(29-24(33)17-6-4-3-5-7-17)25(34)30-28-15-18-13-19(27)14-21(26)23(18)32/h3-15,32H,1-2H3,(H,29,33)(H,30,34)/b22-12+,28-15+.

What are the key properties of N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 541.83 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2E)-2-[(3-bromo-5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135648606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).