2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid

C46H34N6O6 — CID 22761007

IUPAC2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1.CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/2C23H17N3O3/c1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)26-20-13-17(23(28)29)9-12-19(20)25-22;1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)25-19-12-9-17(23(28)29)13-20(19)26-22/h2*2-13H,1H3,(H,24,27)(H,28,29)
InChIKeyGVPKRBBOCLSURP-UHFFFAOYSA-N
MW766.81 g/mol
LogP9.24
Rot. Bonds8

About 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid

2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 22761007) has the molecular formula C46H34N6O6 and a molecular weight of 766.81 g/mol. Its IUPAC name is 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid
PubChem CID22761007
Molecular FormulaC46H34N6O6
Molecular Weight766.81 g/mol
Exact Mass766.25
IUPAC Name2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid
SMILESCC(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1.CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccccc2)cc1
InChIInChI=1S/2C23H17N3O3/c1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)26-20-13-17(23(28)29)9-12-19(20)25-22;1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)25-19-12-9-17(23(28)29)13-20(19)26-22/h2*2-13H,1H3,(H,24,27)(H,28,29)
InChIKeyGVPKRBBOCLSURP-UHFFFAOYSA-N
XLogP9.24
TPSA184.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.81
LogP ≤ 59.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

2,3-Diphenylquinoxaline-6-carboxylic acid
CID 629852
3-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidin-1-YL)methyl)phenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 10196532
2-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxylic acid
CID 21103197
2,3-Diethylquinoxaline-6-carboxylic acid
CID 772501
2,3-Dimethylquinoxaline-6-carboxylic acid
CID 236268
3,5-Dimethyl-4-[(2-phenylquinoline-4-carbonyl)amino]benzoic acid
CID 118174952
2,3-Bis(4-fluorophenyl)quinoxaline-6-carboxylic acid
CID 1340404
(E)-3-[4-[[1-[[2,3-bis(4-fluorophenyl)quinoxaline-6-carbonyl]amino]cyclobutanecarbonyl]amino]phenyl]prop-2-enoic acid
CID 44438370
2,3-Bis(4-methylphenyl)-6-quinoxalinecarboxylic acid
CID 1381187
2-Phenazinecarboxylic acid
CID 614224
3-(4-Acetamidopiperidin-1-yl)-2-phenylquinoxaline-6-carboxylic acid
CID 50991573
US10189788, Example 29
CID 130405386

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid (CID 22761007) is 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid is CC(=O)Nc1ccc(-c2nc3cc(C(=O)O)ccc3nc2-c2ccccc2)cc1.CC(=O)Nc1ccc(-c2nc3ccc(C(=O)O)cc3nc2-c2ccccc2)cc1.
What is the InChIKey of 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is GVPKRBBOCLSURP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H17N3O3/c1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)26-20-13-17(23(28)29)9-12-19(20)25-22;1-14(27)24-18-10-7-16(8-11-18)22-21(15-5-3-2-4-6-15)25-19-12-9-17(23(28)29)13-20(19)26-22/h2*2-13H,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid?
2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 766.81 g/mol, XLogP of 9.24, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidophenyl)-3-phenylquinoxaline-6-carboxylic acid;3-(4-acetamidophenyl)-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 22761007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).