N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

C26H24Br2N4O4 — CID 135648616

About N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135648616) has the molecular formula C26H24Br2N4O4 and a molecular weight of 616.31 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135648616
• Molecular Formula: C26H24Br2N4O4
• Molecular Weight: 616.31 g/mol
• Exact Mass: 614.02
• IUPAC Name: N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1cc(Br)c(Br)c(/C=N/NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O
• InChI: InChI=1S/C26H24Br2N4O4/c1-32(2)18-11-9-16(10-12-18)13-21(30-25(34)17-7-5-4-6-8-17)26(35)31-29-15-19-23(28)20(27)14-22(36-3)24(19)33/h4-15,33H,1-3H3,(H,30,34)(H,31,35)/b21-13-,29-15+
• InChIKey: LOAQXKNNNSBKDM-PKBRHQBWSA-N
• XLogP: 4.91
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.31
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135648616) is N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1cc(Br)c(Br)c(/C=N/NC(=O)/C(=C/c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)c1O.

What is the InChIKey of N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is LOAQXKNNNSBKDM-PKBRHQBWSA-N. The full InChI is InChI=1S/C26H24Br2N4O4/c1-32(2)18-11-9-16(10-12-18)13-21(30-25(34)17-7-5-4-6-8-17)26(35)31-29-15-19-23(28)20(27)14-22(36-3)24(19)33/h4-15,33H,1-3H3,(H,30,34)(H,31,35)/b21-13-,29-15+.

What are the key properties of N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 616.31 g/mol, XLogP of 4.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2E)-2-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135648616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).