N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

C25H20N4O8 — CID 135545688

About N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135545688) has the molecular formula C25H20N4O8 and a molecular weight of 504.46 g/mol. Its IUPAC name is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135545688
• Molecular Formula: C25H20N4O8
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.13
• IUPAC Name: N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
• SMILES: C/C(=N/NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])c(O)cc1O
• InChI: InChI=1S/C25H20N4O8/c1-14(17-11-19(29(34)35)21(31)12-20(17)30)27-28-25(33)18(26-24(32)16-5-3-2-4-6-16)9-15-7-8-22-23(10-15)37-13-36-22/h2-12,30-31H,13H2,1H3,(H,26,32)(H,28,33)/b18-9-,27-14-
• InChIKey: GZKBUDGREFUKBW-QAUKTNKXSA-N
• XLogP: 3.05
• TPSA: 172.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135545688) is N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide.

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

The canonical SMILES for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is C/C(=N/NC(=O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1)c1cc([N+](=O)[O-])c(O)cc1O.

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

The InChIKey is GZKBUDGREFUKBW-QAUKTNKXSA-N. The full InChI is InChI=1S/C25H20N4O8/c1-14(17-11-19(29(34)35)21(31)12-20(17)30)27-28-25(33)18(26-24(32)16-5-3-2-4-6-16)9-15-7-8-22-23(10-15)37-13-36-22/h2-12,30-31H,13H2,1H3,(H,26,32)(H,28,33)/b18-9-,27-14-.

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

N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 504.46 g/mol, XLogP of 3.05, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-1-(1,3-benzodioxol-5-yl)-3-[(2Z)-2-[1-(2,4-dihydroxy-5-nitrophenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135545688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).