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

C31H24BrN5O4 — CID 129441233

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

N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (PubChem CID 129441233) has the molecular formula C31H24BrN5O4 and a molecular weight of 610.47 g/mol. Its IUPAC name is N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• PubChem CID: 129441233
• Molecular Formula: C31H24BrN5O4
• Molecular Weight: 610.47 g/mol
• Exact Mass: 609.10
• IUPAC Name: N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide
• SMILES: O=C(N[C@H](C(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1
• InChI: InChI=1S/C31H24BrN5O4/c32-23-16-14-20(15-17-23)19-41-26-13-7-4-10-22(26)18-33-36-31(40)28(34-29(38)21-8-2-1-3-9-21)27-24-11-5-6-12-25(24)30(39)37-35-27/h1-18,28H,19H2,(H,34,38)(H,36,40)(H,37,39)/t28-/m0/s1
• InChIKey: YJTVSEWOANEOHR-NDEPHWFRSA-N
• XLogP: 4.89
• TPSA: 125.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.47
LogP ≤ 5	4.89
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-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide?

The IUPAC name of N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide (CID 129441233) is N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide.

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

The canonical SMILES for N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is O=C(N[C@H](C(=O)NN=Cc1ccccc1OCc1ccc(Br)cc1)c1n[nH]c(=O)c2ccccc12)c1ccccc1.

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

The InChIKey is YJTVSEWOANEOHR-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H24BrN5O4/c32-23-16-14-20(15-17-23)19-41-26-13-7-4-10-22(26)18-33-36-31(40)28(34-29(38)21-8-2-1-3-9-21)27-24-11-5-6-12-25(24)30(39)37-35-27/h1-18,28H,19H2,(H,34,38)(H,36,40)(H,37,39)/t28-/m0/s1.

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

N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide has a molecular weight of 610.47 g/mol, XLogP of 4.89, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-2-[2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxo-1-(4-oxo-3H-phthalazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 129441233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).