N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

C28H28BrClFN3O4 — CID 4034931

About N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide

N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 4034931) has the molecular formula C28H28BrClFN3O4 and a molecular weight of 604.90 g/mol. Its IUPAC name is N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• PubChem CID: 4034931
• Molecular Formula: C28H28BrClFN3O4
• Molecular Weight: 604.90 g/mol
• Exact Mass: 603.09
• IUPAC Name: N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc(Br)c1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H28BrClFN3O4/c1-4-37-24-14-19(13-23(29)26(24)38-16-18-5-9-21(30)10-6-18)15-32-34-28(36)25(17(2)3)33-27(35)20-7-11-22(31)12-8-20/h5-15,17,25H,4,16H2,1-3H3,(H,33,35)(H,34,36)
• InChIKey: AGFODSYGRXCQMV-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.90
LogP ≤ 5	6.12
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-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 4034931) is N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

What is the SMILES notation for N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

The canonical SMILES for N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc(Br)c1OCc1ccc(Cl)cc1.

What is the InChIKey of N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

The InChIKey is AGFODSYGRXCQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BrClFN3O4/c1-4-37-24-14-19(13-23(29)26(24)38-16-18-5-9-21(30)10-6-18)15-32-34-28(36)25(17(2)3)33-27(35)20-7-11-22(31)12-8-20/h5-15,17,25H,4,16H2,1-3H3,(H,33,35)(H,34,36).

What are the key properties of N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 604.90 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 4034931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).