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

C23H25BrFN3O4 — CID 3708079

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

N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (PubChem CID 3708079) has the molecular formula C23H25BrFN3O4 and a molecular weight of 506.37 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• PubChem CID: 3708079
• Molecular Formula: C23H25BrFN3O4
• Molecular Weight: 506.37 g/mol
• Exact Mass: 505.10
• IUPAC Name: N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
• SMILES: C=CCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1OC
• InChI: InChI=1S/C23H25BrFN3O4/c1-5-10-32-21-18(24)11-15(12-19(21)31-4)13-26-28-23(30)20(14(2)3)27-22(29)16-6-8-17(25)9-7-16/h5-9,11-14,20H,1,10H2,2-4H3,(H,27,29)(H,28,30)
• InChIKey: ULGWPJCUKWFDTQ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.37
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide?

The IUPAC name of N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide (CID 3708079) is N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide.

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

The canonical SMILES for N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is C=CCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(F)cc2)C(C)C)cc1OC.

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

The InChIKey is ULGWPJCUKWFDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O4/c1-5-10-32-21-18(24)11-15(12-19(21)31-4)13-26-28-23(30)20(14(2)3)27-22(29)16-6-8-17(25)9-7-16/h5-9,11-14,20H,1,10H2,2-4H3,(H,27,29)(H,28,30).

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

N-[1-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide has a molecular weight of 506.37 g/mol, XLogP of 4.07, 10 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-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 3708079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).