(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid

C28H18F3N2O5+ — CID 59926035

About (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid (PubChem CID 59926035) has the molecular formula C28H18F3N2O5+ and a molecular weight of 519.46 g/mol. Its IUPAC name is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
• PubChem CID: 59926035
• Molecular Formula: C28H18F3N2O5+
• Molecular Weight: 519.46 g/mol
• Exact Mass: 519.12
• IUPAC Name: (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid
• SMILES: O=C(O)/C=C/c1ccc(-c2nc3ccccc3[n+](C(=O)C(F)(F)F)c2-c2ccc(/C=C/C(=O)O)cc2)cc1
• InChI: InChI=1S/C28H17F3N2O5/c29-28(30,31)27(38)33-22-4-2-1-3-21(22)32-25(19-11-5-17(6-12-19)9-15-23(34)35)26(33)20-13-7-18(8-14-20)10-16-24(36)37/h1-16H,(H-,34,35,36,37)/p+1/b15-9+,16-10+
• InChIKey: AZIRXFSUBSWLFL-KAVGSWPWSA-O
• XLogP: 5.25
• TPSA: 108.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.46
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid (CID 59926035) is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2nc3ccccc3[n+](C(=O)C(F)(F)F)c2-c2ccc(/C=C/C(=O)O)cc2)cc1.

What is the InChIKey of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid?

The InChIKey is AZIRXFSUBSWLFL-KAVGSWPWSA-O. The full InChI is InChI=1S/C28H17F3N2O5/c29-28(30,31)27(38)33-22-4-2-1-3-21(22)32-25(19-11-5-17(6-12-19)9-15-23(34)35)26(33)20-13-7-18(8-14-20)10-16-24(36)37/h1-16H,(H-,34,35,36,37)/p+1/b15-9+,16-10+.

What are the key properties of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 519.46 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]-4-(2,2,2-trifluoroacetyl)quinoxalin-4-ium-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 59926035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).