3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid

C26H18N2O4 — CID 85135187

IUPAC3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C26H18N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyXFFYFMWNTZFOGM-UHFFFAOYSA-N
MW422.44 g/mol
LogP5.16
Rot. Bonds6

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

3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 85135187) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
PubChem CID85135187
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C=CC(=O)O)cc2)cc1
InChIInChI=1S/C26H18N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16H,(H,29,30)(H,31,32)
InChIKeyXFFYFMWNTZFOGM-UHFFFAOYSA-N
XLogP5.16
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
CID 10073215
(Z)-3-phenylprop-2-enoic acid
CID 5372954
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
3-[4-(4-oxo-3H-quinazolin-2-yl)phenyl]prop-2-enoic acid
CID 168551832
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
3-[4-(2-aminophenyl)phenyl]prop-2-enoic acid
CID 67741417
(E)-3-(4-methylphenyl)prop-2-enoic acid
CID 731767

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (CID 85135187) is 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccc(-c2nc3ccccc3nc2-c2ccc(C=CC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is XFFYFMWNTZFOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O4/c29-23(30)15-9-17-5-11-19(12-6-17)25-26(28-22-4-2-1-3-21(22)27-25)20-13-7-18(8-14-20)10-16-24(31)32/h1-16H,(H,29,30)(H,31,32).
What are the key properties of 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 422.44 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 85135187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).