2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid

C22H16F3NO5 — CID 28686510

About 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid

2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid (PubChem CID 28686510) has the molecular formula C22H16F3NO5 and a molecular weight of 431.37 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid
• PubChem CID: 28686510
• Molecular Formula: C22H16F3NO5
• Molecular Weight: 431.37 g/mol
• Exact Mass: 431.10
• IUPAC Name: 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid
• SMILES: Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(C(=O)O)c1O
• InChI: InChI=1S/C22H16F3NO5/c1-12-9-15(11-17(20(12)28)21(29)30)26-19(27)8-6-16-5-7-18(31-16)13-3-2-4-14(10-13)22(23,24)25/h2-11,28H,1H3,(H,26,27)(H,29,30)/b8-6+
• InChIKey: XDXULRPXLKUCRG-SOFGYWHQSA-N
• XLogP: 5.33
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.37
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid?

The IUPAC name of 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid (CID 28686510) is 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid.

What is the SMILES notation for 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid?

The canonical SMILES for 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid is Cc1cc(NC(=O)/C=C/c2ccc(-c3cccc(C(F)(F)F)c3)o2)cc(C(=O)O)c1O.

What is the InChIKey of 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid?

The InChIKey is XDXULRPXLKUCRG-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H16F3NO5/c1-12-9-15(11-17(20(12)28)21(29)30)26-19(27)8-6-16-5-7-18(31-16)13-3-2-4-14(10-13)22(23,24)25/h2-11,28H,1H3,(H,26,27)(H,29,30)/b8-6+.

What are the key properties of 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid?

2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid has a molecular weight of 431.37 g/mol, XLogP of 5.33, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-3-methyl-5-[[(E)-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoyl]amino]benzoic acid is sourced from PubChem (CID 28686510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).