N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C24H17BrClN3O5 — CID 136829461

About N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 136829461) has the molecular formula C24H17BrClN3O5 and a molecular weight of 542.77 g/mol. Its IUPAC name is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 136829461
• Molecular Formula: C24H17BrClN3O5
• Molecular Weight: 542.77 g/mol
• Exact Mass: 541.00
• IUPAC Name: N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: O=C(N/N=C\c1cc(Br)cc(Cl)c1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H17BrClN3O5/c25-17-10-16(22(30)18(26)11-17)12-27-29-24(32)19(28-23(31)15-4-2-1-3-5-15)8-14-6-7-20-21(9-14)34-13-33-20/h1-12,30H,13H2,(H,28,31)(H,29,32)/b19-8+,27-12-
• InChIKey: BWPYGHAEHBBPSD-YEFAWJQHSA-N
• XLogP: 4.46
• TPSA: 109.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.77
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', '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-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 136829461) is N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is O=C(N/N=C\c1cc(Br)cc(Cl)c1O)/C(=C\c1ccc2c(c1)OCO2)NC(=O)c1ccccc1.

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

The InChIKey is BWPYGHAEHBBPSD-YEFAWJQHSA-N. The full InChI is InChI=1S/C24H17BrClN3O5/c25-17-10-16(22(30)18(26)11-17)12-27-29-24(32)19(28-23(31)15-4-2-1-3-5-15)8-14-6-7-20-21(9-14)34-13-33-20/h1-12,30H,13H2,(H,28,31)(H,29,32)/b19-8+,27-12-.

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

N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 542.77 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[(5-bromo-3-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 136829461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).