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

C27H26BrClN4O4 — CID 135613505

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

N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 135613505) has the molecular formula C27H26BrClN4O4 and a molecular weight of 585.89 g/mol. Its IUPAC name is N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
• PubChem CID: 135613505
• Molecular Formula: C27H26BrClN4O4
• Molecular Weight: 585.89 g/mol
• Exact Mass: 584.08
• IUPAC Name: N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
• SMILES: CCOc1cc(/C=N/NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)cc(Br)c1O
• InChI: InChI=1S/C27H26BrClN4O4/c1-4-37-24-15-18(13-21(28)25(24)34)16-30-32-27(36)23(14-17-9-11-19(12-10-17)33(2)3)31-26(35)20-7-5-6-8-22(20)29/h5-16,34H,4H2,1-3H3,(H,31,35)(H,32,36)/b23-14?,30-16+
• InChIKey: IYSLIYQDUQZFOK-FIYGXFRDSA-N
• XLogP: 5.19
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.89
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (CID 135613505) is N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.

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

The canonical SMILES for N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is CCOc1cc(/C=N/NC(=O)C(=Cc2ccc(N(C)C)cc2)NC(=O)c2ccccc2Cl)cc(Br)c1O.

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

The InChIKey is IYSLIYQDUQZFOK-FIYGXFRDSA-N. The full InChI is InChI=1S/C27H26BrClN4O4/c1-4-37-24-15-18(13-21(28)25(24)34)16-30-32-27(36)23(14-17-9-11-19(12-10-17)33(2)3)31-26(35)20-7-5-6-8-22(20)29/h5-16,34H,4H2,1-3H3,(H,31,35)(H,32,36)/b23-14?,30-16+.

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

N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 585.89 g/mol, XLogP of 5.19, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(2E)-2-[(3-bromo-5-ethoxy-4-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 135613505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).