2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C28H23Br2N3O3 — CID 4553320

About 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 4553320) has the molecular formula C28H23Br2N3O3 and a molecular weight of 609.32 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 4553320
• Molecular Formula: C28H23Br2N3O3
• Molecular Weight: 609.32 g/mol
• Exact Mass: 607.01
• IUPAC Name: 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• SMILES: CC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12
• InChI: InChI=1S/C28H23Br2N3O3/c1-18(32-28(35)23-8-4-5-9-25(23)30)27(34)33-31-16-24-22-7-3-2-6-20(22)12-15-26(24)36-17-19-10-13-21(29)14-11-19/h2-16,18H,17H2,1H3,(H,32,35)(H,33,34)
• InChIKey: QBJMLYNLEDFEBS-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 79.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.32
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 4553320) is 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is CC(NC(=O)c1ccccc1Br)C(=O)NN=Cc1c(OCc2ccc(Br)cc2)ccc2ccccc12.

What is the InChIKey of 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The InChIKey is QBJMLYNLEDFEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Br2N3O3/c1-18(32-28(35)23-8-4-5-9-25(23)30)27(34)33-31-16-24-22-7-3-2-6-20(22)12-15-26(24)36-17-19-10-13-21(29)14-11-19/h2-16,18H,17H2,1H3,(H,32,35)(H,33,34).

What are the key properties of 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 609.32 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[2-[[2-[(4-bromophenyl)methoxy]naphthalen-1-yl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 4553320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).