N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C32H25N3O3 — CID 129439037

About N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 129439037) has the molecular formula C32H25N3O3 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 129439037
• Molecular Formula: C32H25N3O3
• Molecular Weight: 499.57 g/mol
• Exact Mass: 499.19
• IUPAC Name: N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2c3ccccc3cc3ccccc23)cc1
• InChI: InChI=1S/C32H25N3O3/c1-38-26-17-15-22(16-18-26)19-30(34-31(36)23-9-3-2-4-10-23)32(37)35-33-21-29-27-13-7-5-11-24(27)20-25-12-6-8-14-28(25)29/h2-21H,1H3,(H,34,36)(H,35,37)/b30-19+,33-21?
• InChIKey: JYQAKTUQRVXMMI-NJTCCUTBSA-N
• XLogP: 5.92
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.57
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 129439037) is N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NN=Cc2c3ccccc3cc3ccccc23)cc1.

What is the InChIKey of N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is JYQAKTUQRVXMMI-NJTCCUTBSA-N. The full InChI is InChI=1S/C32H25N3O3/c1-38-26-17-15-22(16-18-26)19-30(34-31(36)23-9-3-2-4-10-23)32(37)35-33-21-29-27-13-7-5-11-24(27)20-25-12-6-8-14-28(25)29/h2-21H,1H3,(H,34,36)(H,35,37)/b30-19+,33-21?.

What are the key properties of N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 499.57 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[2-(anthracen-9-ylmethylidene)hydrazinyl]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 129439037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).