N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C26H23ClN4O6 — CID 135545675

About N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135545675) has the molecular formula C26H23ClN4O6 and a molecular weight of 522.95 g/mol. Its IUPAC name is N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• PubChem CID: 135545675
• Molecular Formula: C26H23ClN4O6
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
• SMILES: COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C(/C)c2cc(Cl)c(C)cc2O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H23ClN4O6/c1-15-11-23(32)19(14-20(15)27)16(2)29-30-26(34)21(28-25(33)18-7-5-4-6-8-18)12-17-9-10-24(37-3)22(13-17)31(35)36/h4-14,32H,1-3H3,(H,28,33)(H,30,34)/b21-12-,29-16-
• InChIKey: SSRLAIWNUVZCEC-DTVDCRMKSA-N
• XLogP: 4.58
• TPSA: 143.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.95
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 135545675) is N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)N/N=C(/C)c2cc(Cl)c(C)cc2O)cc1[N+](=O)[O-].

What is the InChIKey of N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

The InChIKey is SSRLAIWNUVZCEC-DTVDCRMKSA-N. The full InChI is InChI=1S/C26H23ClN4O6/c1-15-11-23(32)19(14-20(15)27)16(2)29-30-26(34)21(28-25(33)18-7-5-4-6-8-18)12-17-9-10-24(37-3)22(13-17)31(35)36/h4-14,32H,1-3H3,(H,28,33)(H,30,34)/b21-12-,29-16-.

What are the key properties of N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?

N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 522.95 g/mol, XLogP of 4.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-3-[(2Z)-2-[1-(5-chloro-2-hydroxy-4-methylphenyl)ethylidene]hydrazinyl]-1-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135545675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).