N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C32H26N6O7 — CID 3510583

About N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 3510583) has the molecular formula C32H26N6O7 and a molecular weight of 606.60 g/mol. Its IUPAC name is N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 3510583
• Molecular Formula: C32H26N6O7
• Molecular Weight: 606.60 g/mol
• Exact Mass: 606.19
• IUPAC Name: N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: COc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1COc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H26N6O7/c1-44-27-17-20(11-12-22(27)19-45-24-15-13-23(14-16-24)38(42)43)18-33-36-32(41)29(34-30(39)21-7-3-2-4-8-21)28-25-9-5-6-10-26(25)31(40)37-35-28/h2-18,29H,19H2,1H3,(H,34,39)(H,36,41)(H,37,40)
• InChIKey: SVGPQLPEZDHNTE-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 177.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.60
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 3510583) is N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

What is the SMILES notation for N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The canonical SMILES for N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1cc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)ccc1COc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The InChIKey is SVGPQLPEZDHNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O7/c1-44-27-17-20(11-12-22(27)19-45-24-15-13-23(14-16-24)38(42)43)18-33-36-32(41)29(34-30(39)21-7-3-2-4-8-21)28-25-9-5-6-10-26(25)31(40)37-35-28/h2-18,29H,19H2,1H3,(H,34,39)(H,36,41)(H,37,40).

What are the key properties of N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 606.60 g/mol, XLogP of 4.04, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3-methoxy-4-[(4-nitrophenoxy)methyl]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 3510583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).