N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide

C22H19F3N2O9 — CID 175546324

About N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide

N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide (PubChem CID 175546324) has the molecular formula C22H19F3N2O9 and a molecular weight of 512.39 g/mol. Its IUPAC name is N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide
• PubChem CID: 175546324
• Molecular Formula: C22H19F3N2O9
• Molecular Weight: 512.39 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide
• SMILES: COc1cc(C(=O)C(=Cc2ccc(OC(F)(F)F)c(C=CC(=O)NO)c2)[N+](=O)[O-])cc(OC)c1OC
• InChI: InChI=1S/C22H19F3N2O9/c1-33-17-10-14(11-18(34-2)21(17)35-3)20(29)15(27(31)32)9-12-4-6-16(36-22(23,24)25)13(8-12)5-7-19(28)26-30/h4-11,30H,1-3H3,(H,26,28)
• InChIKey: MUEMWQBDBKVJNF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 146.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.39
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide (CID 175546324) is N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide is COc1cc(C(=O)C(=Cc2ccc(OC(F)(F)F)c(C=CC(=O)NO)c2)[N+](=O)[O-])cc(OC)c1OC.

What is the InChIKey of N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide?

The InChIKey is MUEMWQBDBKVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O9/c1-33-17-10-14(11-18(34-2)21(17)35-3)20(29)15(27(31)32)9-12-4-6-16(36-22(23,24)25)13(8-12)5-7-19(28)26-30/h4-11,30H,1-3H3,(H,26,28).

What are the key properties of N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide?

N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide has a molecular weight of 512.39 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-3-[5-[2-nitro-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]-2-(trifluoromethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 175546324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).