2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

C25H23Br2N3O4 — CID 3428880

About 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide

2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (PubChem CID 3428880) has the molecular formula C25H23Br2N3O4 and a molecular weight of 589.28 g/mol. Its IUPAC name is 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• PubChem CID: 3428880
• Molecular Formula: C25H23Br2N3O4
• Molecular Weight: 589.28 g/mol
• Exact Mass: 587.01
• IUPAC Name: 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
• SMILES: COc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C25H23Br2N3O4/c1-16(29-25(32)20-5-3-4-6-21(20)27)24(31)30-28-14-18-9-12-22(23(13-18)33-2)34-15-17-7-10-19(26)11-8-17/h3-14,16H,15H2,1-2H3,(H,29,32)(H,30,31)
• InChIKey: ZYZDNLCTJYNXJQ-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.28
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide (CID 3428880) is 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is COc1cc(C=NNC(=O)C(C)NC(=O)c2ccccc2Br)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

The InChIKey is ZYZDNLCTJYNXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O4/c1-16(29-25(32)20-5-3-4-6-21(20)27)24(31)30-28-14-18-9-12-22(23(13-18)33-2)34-15-17-7-10-19(26)11-8-17/h3-14,16H,15H2,1-2H3,(H,29,32)(H,30,31).

What are the key properties of 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide?

2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide has a molecular weight of 589.28 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 3428880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).