N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H21N3O6 — CID 135852265

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135852265) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135852265
• Molecular Formula: C25H21N3O6
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.14
• IUPAC Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: Cc1cc(O)cc(O)c1/C=N/NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C25H21N3O6/c1-15-9-18(29)12-21(30)19(15)13-26-28-25(32)20(27-24(31)17-5-3-2-4-6-17)10-16-7-8-22-23(11-16)34-14-33-22/h2-13,29-30H,14H2,1H3,(H,27,31)(H,28,32)/b20-10-,26-13+
• InChIKey: YPIAHWJNWLGTOY-XFTSGTMQSA-N
• XLogP: 3.06
• TPSA: 129.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	3.06
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)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135852265) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is Cc1cc(O)cc(O)c1/C=N/NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

What is the InChIKey of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is YPIAHWJNWLGTOY-XFTSGTMQSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-15-9-18(29)12-21(30)19(15)13-26-28-25(32)20(27-24(31)17-5-3-2-4-6-17)10-16-7-8-22-23(11-16)34-14-33-22/h2-13,29-30H,14H2,1H3,(H,27,31)(H,28,32)/b20-10-,26-13+.

What are the key properties of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 459.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2E)-2-[(2,4-dihydroxy-6-methylphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135852265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).