3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid

C22H13ClN2O4 — CID 139724557

IUPAC3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(Cl)cc3nc2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H13ClN2O4/c23-16-7-8-17-18(11-16)25-20(13-4-2-6-15(10-13)22(28)29)19(24-17)12-3-1-5-14(9-12)21(26)27/h1-11H,(H,26,27)(H,28,29)
InChIKeyZDUBDJSSGXSMHH-UHFFFAOYSA-N
MW404.81 g/mol
LogP5.01
Rot. Bonds4

About 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid

3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid (PubChem CID 139724557) has the molecular formula C22H13ClN2O4 and a molecular weight of 404.81 g/mol. Its IUPAC name is 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
PubChem CID139724557
Molecular FormulaC22H13ClN2O4
Molecular Weight404.81 g/mol
Exact Mass404.06
IUPAC Name3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc3ccc(Cl)cc3nc2-c2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H13ClN2O4/c23-16-7-8-17-18(11-16)25-20(13-4-2-6-15(10-13)22(28)29)19(24-17)12-3-1-5-14(9-12)21(26)27/h1-11H,(H,26,27)(H,28,29)
InChIKeyZDUBDJSSGXSMHH-UHFFFAOYSA-N
XLogP5.01
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.81
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-bis(3-fluorophenyl)quinoxaline-6-carboxylic acid
CID 5127746
6-chloro-3-(4-chlorophenyl)-2-phenylquinoxaline
CID 132520838
3-(6-chloro-1,3-benzothiazol-2-yl)benzoic acid
CID 79528960
3-(4-chlorophenyl)benzoic acid
CID 2757419
4-(7-chloro-3-phenylquinoxalin-2-yl)phenol
CID 136805911
3-(6-chloro-1,3-benzoxazol-2-yl)benzoic acid
CID 81434008
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
3-(5-chloro-1-propan-2-ylbenzimidazol-2-yl)benzoic acid
CID 4915206
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
6-chloro-2-(4-methoxyphenyl)-3-phenylquinoxaline
CID 118726434
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid?
The IUPAC name of 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid (CID 139724557) is 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid.
What is the SMILES notation for 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid?
The canonical SMILES for 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc3ccc(Cl)cc3nc2-c2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid?
The InChIKey is ZDUBDJSSGXSMHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClN2O4/c23-16-7-8-17-18(11-16)25-20(13-4-2-6-15(10-13)22(28)29)19(24-17)12-3-1-5-14(9-12)21(26)27/h1-11H,(H,26,27)(H,28,29).
What are the key properties of 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid?
3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid has a molecular weight of 404.81 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-carboxyphenyl)-6-chloroquinoxalin-2-yl]benzoic acid is sourced from PubChem (CID 139724557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).