4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid

C32H24ClN3O5 — CID 23803247

IUPAC4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C32H24ClN3O5/c1-2-27(30(37)36-25-17-21(31(38)39)13-15-23(25)33)41-32(40)22-14-16-24-26(18-22)35-29(20-11-7-4-8-12-20)28(34-24)19-9-5-3-6-10-19/h3-18,27H,2H2,1H3,(H,36,37)(H,38,39)
InChIKeyVJACZDMVIMZSED-UHFFFAOYSA-N
MW566.01 g/mol
LogP6.89
Rot. Bonds8

About 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid

4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid (PubChem CID 23803247) has the molecular formula C32H24ClN3O5 and a molecular weight of 566.01 g/mol. Its IUPAC name is 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid
PubChem CID23803247
Molecular FormulaC32H24ClN3O5
Molecular Weight566.01 g/mol
Exact Mass565.14
IUPAC Name4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid
SMILESCCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C32H24ClN3O5/c1-2-27(30(37)36-25-17-21(31(38)39)13-15-23(25)33)41-32(40)22-14-16-24-26(18-22)35-29(20-11-7-4-8-12-20)28(34-24)19-9-5-3-6-10-19/h3-18,27H,2H2,1H3,(H,36,37)(H,38,39)
InChIKeyVJACZDMVIMZSED-UHFFFAOYSA-N
XLogP6.89
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid?
The IUPAC name of 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid (CID 23803247) is 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid?
The canonical SMILES for 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid is CCC(OC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)C(=O)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid?
The InChIKey is VJACZDMVIMZSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O5/c1-2-27(30(37)36-25-17-21(31(38)39)13-15-23(25)33)41-32(40)22-14-16-24-26(18-22)35-29(20-11-7-4-8-12-20)28(34-24)19-9-5-3-6-10-19/h3-18,27H,2H2,1H3,(H,36,37)(H,38,39).
What are the key properties of 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid?
4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid has a molecular weight of 566.01 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(2,3-diphenylquinoxaline-6-carbonyl)oxybutanoylamino]benzoic acid is sourced from PubChem (CID 23803247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).