N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C27H27IN4O4 — CID 136737952

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 136737952) has the molecular formula C27H27IN4O4 and a molecular weight of 598.44 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 136737952
• Molecular Formula: C27H27IN4O4
• Molecular Weight: 598.44 g/mol
• Exact Mass: 598.11
• IUPAC Name: N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1cc(/C=N\NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc(I)c1O
• InChI: InChI=1S/C27H27IN4O4/c1-4-36-24-16-19(14-22(28)25(24)33)17-29-31-27(35)23(30-26(34)20-8-6-5-7-9-20)15-18-10-12-21(13-11-18)32(2)3/h5-17,33H,4H2,1-3H3,(H,30,34)(H,31,35)/b23-15+,29-17-
• InChIKey: QHXUYQLSTGMSQN-UFMPEYACSA-N
• XLogP: 4.38
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.44
LogP ≤ 5	4.38
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 136737952) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is CCOc1cc(/C=N\NC(=O)/C(=C\c2ccc(N(C)C)cc2)NC(=O)c2ccccc2)cc(I)c1O.

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

The InChIKey is QHXUYQLSTGMSQN-UFMPEYACSA-N. The full InChI is InChI=1S/C27H27IN4O4/c1-4-36-24-16-19(14-22(28)25(24)33)17-29-31-27(35)23(30-26(34)20-8-6-5-7-9-20)15-18-10-12-21(13-11-18)32(2)3/h5-17,33H,4H2,1-3H3,(H,30,34)(H,31,35)/b23-15+,29-17-.

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

N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 598.44 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-[(2Z)-2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 136737952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).