N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C29H30BrN3O6 — CID 45037689

About N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 45037689) has the molecular formula C29H30BrN3O6 and a molecular weight of 596.48 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 45037689
• Molecular Formula: C29H30BrN3O6
• Molecular Weight: 596.48 g/mol
• Exact Mass: 595.13
• IUPAC Name: N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: CCOc1cc(/C=N/NC(=O)/C(=C/c2cc(OC)ccc2OC)NC(=O)c2ccccc2)cc(Br)c1OCC
• InChI: InChI=1S/C29H30BrN3O6/c1-5-38-26-15-19(14-23(30)27(26)39-6-2)18-31-33-29(35)24(32-28(34)20-10-8-7-9-11-20)17-21-16-22(36-3)12-13-25(21)37-4/h7-18H,5-6H2,1-4H3,(H,32,34)(H,33,35)/b24-17-,31-18+
• InChIKey: OBNBGLJEQCNSMI-DLEAAUTNSA-N
• XLogP: 5.18
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.48
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 45037689) is N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is CCOc1cc(/C=N/NC(=O)/C(=C/c2cc(OC)ccc2OC)NC(=O)c2ccccc2)cc(Br)c1OCC.

What is the InChIKey of N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is OBNBGLJEQCNSMI-DLEAAUTNSA-N. The full InChI is InChI=1S/C29H30BrN3O6/c1-5-38-26-15-19(14-23(30)27(26)39-6-2)18-31-33-29(35)24(32-28(34)20-10-8-7-9-11-20)17-21-16-22(36-3)12-13-25(21)37-4/h7-18H,5-6H2,1-4H3,(H,32,34)(H,33,35)/b24-17-,31-18+.

What are the key properties of N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 596.48 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2E)-2-[(3-bromo-4,5-diethoxyphenyl)methylidene]hydrazinyl]-1-(2,5-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 45037689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).