2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid

C20H16ClN3O5 — CID 23745044

IUPAC2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H16ClN3O5/c1-2-17(18(25)23-11-7-8-13(21)12(9-11)19(26)27)29-20(28)16-10-22-14-5-3-4-6-15(14)24-16/h3-10,17H,2H2,1H3,(H,23,25)(H,26,27)
InChIKeyMJIXYVKZAGJSCU-UHFFFAOYSA-N
MW413.82 g/mol
LogP3.56
Rot. Bonds6

About 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid

2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid (PubChem CID 23745044) has the molecular formula C20H16ClN3O5 and a molecular weight of 413.82 g/mol. Its IUPAC name is 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid
PubChem CID23745044
Molecular FormulaC20H16ClN3O5
Molecular Weight413.82 g/mol
Exact Mass413.08
IUPAC Name2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid
SMILESCCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C20H16ClN3O5/c1-2-17(18(25)23-11-7-8-13(21)12(9-11)19(26)27)29-20(28)16-10-22-14-5-3-4-6-15(14)24-16/h3-10,17H,2H2,1H3,(H,23,25)(H,26,27)
InChIKeyMJIXYVKZAGJSCU-UHFFFAOYSA-N
XLogP3.56
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.82
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid (CID 23745044) is 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid is CCC(OC(=O)c1cnc2ccccc2n1)C(=O)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid?
The InChIKey is MJIXYVKZAGJSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O5/c1-2-17(18(25)23-11-7-8-13(21)12(9-11)19(26)27)29-20(28)16-10-22-14-5-3-4-6-15(14)24-16/h3-10,17H,2H2,1H3,(H,23,25)(H,26,27).
What are the key properties of 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid?
2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid has a molecular weight of 413.82 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-(quinoxaline-2-carbonyloxy)butanoylamino]benzoic acid is sourced from PubChem (CID 23745044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).