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

C28H29BrFN3O4 — CID 4035360

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

N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 4035360) has the molecular formula C28H29BrFN3O4 and a molecular weight of 570.46 g/mol. Its IUPAC name is N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
• PubChem CID: 4035360
• Molecular Formula: C28H29BrFN3O4
• Molecular Weight: 570.46 g/mol
• Exact Mass: 569.13
• IUPAC Name: N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
• SMILES: CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H29BrFN3O4/c1-4-36-25-15-20(11-14-24(25)37-17-19-9-12-21(29)13-10-19)16-31-33-28(35)26(18(2)3)32-27(34)22-7-5-6-8-23(22)30/h5-16,18,26H,4,17H2,1-3H3,(H,32,34)(H,33,35)
• InChIKey: GJIOCDNRFFXPGC-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.46
LogP ≤ 5	5.47
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-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?

The IUPAC name of N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 4035360) is N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

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

The canonical SMILES for N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CCOc1cc(C=NNC(=O)C(NC(=O)c2ccccc2F)C(C)C)ccc1OCc1ccc(Br)cc1.

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

The InChIKey is GJIOCDNRFFXPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrFN3O4/c1-4-36-25-15-20(11-14-24(25)37-17-19-9-12-21(29)13-10-19)16-31-33-28(35)26(18(2)3)32-27(34)22-7-5-6-8-23(22)30/h5-16,18,26H,4,17H2,1-3H3,(H,32,34)(H,33,35).

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

N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 570.46 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 4035360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).