N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

C25H21N5O4 — CID 2833448

About N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide

N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 2833448) has the molecular formula C25H21N5O4 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 2833448
• Molecular Formula: C25H21N5O4
• Molecular Weight: 455.47 g/mol
• Exact Mass: 455.16
• IUPAC Name: N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: COc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1
• InChI: InChI=1S/C25H21N5O4/c1-34-18-13-11-16(12-14-18)15-26-29-25(33)22(27-23(31)17-7-3-2-4-8-17)21-19-9-5-6-10-20(19)24(32)30-28-21/h2-15,22H,1H3,(H,27,31)(H,29,33)(H,30,32)
• InChIKey: YJFXZNMVGDCIBC-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 125.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.47
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 2833448) is N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

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

The canonical SMILES for N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is COc1ccc(C=NNC(=O)C(NC(=O)c2ccccc2)c2n[nH]c(=O)c3ccccc23)cc1.

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

The InChIKey is YJFXZNMVGDCIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O4/c1-34-18-13-11-16(12-14-18)15-26-29-25(33)22(27-23(31)17-7-3-2-4-8-17)21-19-9-5-6-10-20(19)24(32)30-28-21/h2-15,22H,1H3,(H,27,31)(H,29,33)(H,30,32).

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

N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 455.47 g/mol, XLogP of 2.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 2833448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).