N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

C25H22BrCl2N3O4 — CID 4244361

About N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide

N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (PubChem CID 4244361) has the molecular formula C25H22BrCl2N3O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
• PubChem CID: 4244361
• Molecular Formula: C25H22BrCl2N3O4
• Molecular Weight: 579.28 g/mol
• Exact Mass: 577.02
• IUPAC Name: N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NCCC(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1
• InChI: InChI=1S/C25H22BrCl2N3O4/c1-34-20-7-4-17(5-8-20)25(33)29-11-10-24(32)31-30-14-16-2-9-23(21(26)12-16)35-15-18-3-6-19(27)13-22(18)28/h2-9,12-14H,10-11,15H2,1H3,(H,29,33)(H,31,32)
• InChIKey: HJCXXKHUDJGXPN-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.28
LogP ≤ 5	5.61
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 N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?

The IUPAC name of N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide (CID 4244361) is N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?

The canonical SMILES for N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCC(=O)NN=Cc2ccc(OCc3ccc(Cl)cc3Cl)c(Br)c2)cc1.

What is the InChIKey of N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?

The InChIKey is HJCXXKHUDJGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O4/c1-34-20-7-4-17(5-8-20)25(33)29-11-10-24(32)31-30-14-16-2-9-23(21(26)12-16)35-15-18-3-6-19(27)13-22(18)28/h2-9,12-14H,10-11,15H2,1H3,(H,29,33)(H,31,32).

What are the key properties of N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide?

N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide has a molecular weight of 579.28 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide is sourced from PubChem (CID 4244361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).