4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid

C22H14N2O4 — CID 67696592

IUPAC4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H14N2O4/c25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19/h1-12H,(H,25,26)(H,27,28)
InChIKeyMKYUQADLEXIKBW-UHFFFAOYSA-N
MW370.36 g/mol
LogP4.36
Rot. Bonds4

About 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid

4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid (PubChem CID 67696592) has the molecular formula C22H14N2O4 and a molecular weight of 370.36 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid
PubChem CID67696592
Molecular FormulaC22H14N2O4
Molecular Weight370.36 g/mol
Exact Mass370.10
IUPAC Name4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H14N2O4/c25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19/h1-12H,(H,25,26)(H,27,28)
InChIKeyMKYUQADLEXIKBW-UHFFFAOYSA-N
XLogP4.36
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid (CID 67696592) is 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid is O=C(O)c1ccc(-c2nc3ccccc3nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid?
The InChIKey is MKYUQADLEXIKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O4/c25-21(26)15-9-5-13(6-10-15)19-20(14-7-11-16(12-8-14)22(27)28)24-18-4-2-1-3-17(18)23-19/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid?
4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid has a molecular weight of 370.36 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenyl)quinoxalin-2-yl]benzoic acid is sourced from PubChem (CID 67696592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).