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

C27H26Br2N4O3 — CID 137231555

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

N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 137231555) has the molecular formula C27H26Br2N4O3 and a molecular weight of 614.34 g/mol. Its IUPAC name is N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 137231555
• Molecular Formula: C27H26Br2N4O3
• Molecular Weight: 614.34 g/mol
• Exact Mass: 612.04
• IUPAC Name: N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2cc(Br)cc(Br)c2O)cc1
• InChI: InChI=1S/C27H26Br2N4O3/c1-3-33(4-2)22-12-10-18(11-13-22)14-24(31-26(35)19-8-6-5-7-9-19)27(36)32-30-17-20-15-21(28)16-23(29)25(20)34/h5-17,34H,3-4H2,1-2H3,(H,31,35)(H,32,36)/b24-14-,30-17?
• InChIKey: XASWKCZDOYGMIV-GVTQSLPJSA-N
• XLogP: 5.68
• TPSA: 94.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.34
LogP ≤ 5	5.68
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-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 137231555) is N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)NN=Cc2cc(Br)cc(Br)c2O)cc1.

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

The InChIKey is XASWKCZDOYGMIV-GVTQSLPJSA-N. The full InChI is InChI=1S/C27H26Br2N4O3/c1-3-33(4-2)22-12-10-18(11-13-22)14-24(31-26(35)19-8-6-5-7-9-19)27(36)32-30-17-20-15-21(28)16-23(29)25(20)34/h5-17,34H,3-4H2,1-2H3,(H,31,35)(H,32,36)/b24-14-,30-17?.

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

N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 614.34 g/mol, XLogP of 5.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[2-[(3,5-dibromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-[4-(diethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 137231555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).