2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid

C27H18N2O6 — CID 10073215

IUPAC2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C27H18N2O6/c30-23(31)13-5-16-1-7-18(8-2-16)25-26(19-9-3-17(4-10-19)6-14-24(32)33)29-22-15-20(27(34)35)11-12-21(22)28-25/h1-15H,(H,30,31)(H,32,33)(H,34,35)/b13-5+,14-6+
InChIKeyKYFYKBBLANNORX-ACFHMISVSA-N
MW466.45 g/mol
LogP4.86
Rot. Bonds7

About 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid

2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid (PubChem CID 10073215) has the molecular formula C27H18N2O6 and a molecular weight of 466.45 g/mol. Its IUPAC name is 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
PubChem CID10073215
Molecular FormulaC27H18N2O6
Molecular Weight466.45 g/mol
Exact Mass466.12
IUPAC Name2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid
SMILESO=C(O)/C=C/c1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1
InChIInChI=1S/C27H18N2O6/c30-23(31)13-5-16-1-7-18(8-2-16)25-26(19-9-3-17(4-10-19)6-14-24(32)33)29-22-15-20(27(34)35)11-12-21(22)28-25/h1-15H,(H,30,31)(H,32,33)(H,34,35)/b13-5+,14-6+
InChIKeyKYFYKBBLANNORX-ACFHMISVSA-N
XLogP4.86
TPSA137.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[3-[4-(2-carboxyethenyl)phenyl]quinoxalin-2-yl]phenyl]prop-2-enoic acid
CID 85135187
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
2-[4-(2-carboxyethenyl)phenyl]-1-cyclopentylbenzimidazole-5-carboxylic acid
CID 74058096
2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4(9),5,7,10,12,14(19),15,17,20,22,24(29),25,27-pentadecaene-6,16,26-tricarboxylic acid;hexakis(yttrium)
CID 91866629
2,3-bis(4-phenylphenyl)quinoxaline-6-carboxylate
CID 4171467
3,4-dihydroxybenzoic acid;4-hydroxybenzoic acid;(E)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 69114202
(E)-3-[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]prop-2-enoic acid
CID 14572917
3-(4-carbonochloridoylphenyl)prop-2-enoic acid
CID 85441841
3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoic acid
CID 68584496
azepane;2-methyl-3-phenylquinoxaline-6-carboxylic acid
CID 158357272
5-[(E)-2-carboxyethenyl]benzene-1,3-dicarboxylic acid
CID 10466624

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid?
The IUPAC name of 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid (CID 10073215) is 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid.
What is the SMILES notation for 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid?
The canonical SMILES for 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid is O=C(O)/C=C/c1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccc(/C=C/C(=O)O)cc2)cc1.
What is the InChIKey of 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid?
The InChIKey is KYFYKBBLANNORX-ACFHMISVSA-N. The full InChI is InChI=1S/C27H18N2O6/c30-23(31)13-5-16-1-7-18(8-2-16)25-26(19-9-3-17(4-10-19)6-14-24(32)33)29-22-15-20(27(34)35)11-12-21(22)28-25/h1-15H,(H,30,31)(H,32,33)(H,34,35)/b13-5+,14-6+.
What are the key properties of 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid?
2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid has a molecular weight of 466.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[4-[(E)-2-carboxyethenyl]phenyl]quinoxaline-6-carboxylic acid is sourced from PubChem (CID 10073215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).