N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide

C20H19F3N2O5 — CID 162685685

About N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide

N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (PubChem CID 162685685) has the molecular formula C20H19F3N2O5 and a molecular weight of 424.38 g/mol. Its IUPAC name is N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
• PubChem CID: 162685685
• Molecular Formula: C20H19F3N2O5
• Molecular Weight: 424.38 g/mol
• Exact Mass: 424.12
• IUPAC Name: N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide
• SMILES: C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)C(=O)NO
• InChI: InChI=1S/C20H19F3N2O5/c1-11(19(27)25-28)9-24-17-8-15(18-14(6-7-29-18)16(17)10-26)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,8,24,26,28H,1,6-7,9-10H2,(H,25,27)
• InChIKey: FXVITBCOXFAJMR-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.38
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?

The IUPAC name of N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide (CID 162685685) is N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide.

What is the SMILES notation for N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?

The canonical SMILES for N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is C=C(CNc1cc(-c2ccc(OC(F)(F)F)cc2)c2c(c1CO)CCO2)C(=O)NO.

What is the InChIKey of N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?

The InChIKey is FXVITBCOXFAJMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5/c1-11(19(27)25-28)9-24-17-8-15(18-14(6-7-29-18)16(17)10-26)12-2-4-13(5-3-12)30-20(21,22)23/h2-5,8,24,26,28H,1,6-7,9-10H2,(H,25,27).

What are the key properties of N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide?

N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide has a molecular weight of 424.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-2-[[[4-(hydroxymethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]amino]methyl]prop-2-enamide is sourced from PubChem (CID 162685685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).