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

C26H18N2O4 — CID 10409986

IUPAC(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(=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)/b15-9+,16-10+
InChIKeyXFFYFMWNTZFOGM-KAVGSWPWSA-N
MW422.44 g/mol
LogP5.16
Rot. Bonds6

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

(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 10409986) has the molecular formula C26H18N2O4 and a molecular weight of 422.44 g/mol. Its IUPAC name is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
PubChem CID10409986
Molecular FormulaC26H18N2O4
Molecular Weight422.44 g/mol
Exact Mass422.13
IUPAC Name(E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(=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)/b15-9+,16-10+
InChIKeyXFFYFMWNTZFOGM-KAVGSWPWSA-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 (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

3-(2-Quinolinyl)-2-propenoic acid
CID 712919
2-(4-Methylphenyl)-3-phenylquinoxaline
CID 2295348
2,3-Diphenylquinoxaline
CID 74311
Pitavastatin Impurity 48
CID 137635227
Cinnamic acid, p-(9-acridinylamino)-
CID 6434886
2,3-Bis(4-methylphenyl)quinoxaline
CID 1380822
6-Fluoro-2,3-bis(4-methylphenyl)quinoxaline
CID 5001968
(2E,4E)-5-[3-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid
CID 6440087
(E)-3-[3-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 6440244
3-(2-(9-Acridinylamino)phenyl)-2-propenoic acid monohydrochloride
CID 6440245
(E)-3-[2-(acridin-9-ylamino)phenyl]prop-2-enoic acid
CID 6440246
(2E,4E)-5-[4-(acridin-9-ylamino)phenyl]penta-2,4-dienoic acid
CID 44336990

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid (CID 10409986) is (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(-c2nc3ccccc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
The InChIKey is XFFYFMWNTZFOGM-KAVGSWPWSA-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)/b15-9+,16-10+.
What are the key properties of (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-[4-[(E)-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 (E)-3-[4-[3-[4-[(E)-2-carboxyethenyl]phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 10409986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).