N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C27H27N3O6 — CID 135852257

About N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135852257) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135852257
• Molecular Formula: C27H27N3O6
• Molecular Weight: 489.53 g/mol
• Exact Mass: 489.19
• IUPAC Name: N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2c(C)cc(O)c(C)c2O)cc1OC
• InChI: InChI=1S/C27H27N3O6/c1-16-12-22(31)17(2)25(32)20(16)15-28-30-27(34)21(29-26(33)19-8-6-5-7-9-19)13-18-10-11-23(35-3)24(14-18)36-4/h5-15,31-32H,1-4H3,(H,29,33)(H,30,34)/b21-13-,28-15+
• InChIKey: CYCLSAOZOJMGBY-KLOPFVIYSA-N
• XLogP: 3.65
• TPSA: 129.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.53
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135852257) is N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C/c2c(C)cc(O)c(C)c2O)cc1OC.

What is the InChIKey of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is CYCLSAOZOJMGBY-KLOPFVIYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-16-12-22(31)17(2)25(32)20(16)15-28-30-27(34)21(29-26(33)19-8-6-5-7-9-19)13-18-10-11-23(35-3)24(14-18)36-4/h5-15,31-32H,1-4H3,(H,29,33)(H,30,34)/b21-13-,28-15+.

What are the key properties of N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 489.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2E)-2-[(2,4-dihydroxy-3,6-dimethylphenyl)methylidene]hydrazinyl]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135852257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).