2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid

C32H21ClN2O6 — CID 24871771

IUPAC2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H21ClN2O6/c1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22/h2-14,34,37H,15H2,1H3,(H,39,40)
InChIKeyVBCSSGQTAZFSEM-UHFFFAOYSA-N
MW564.98 g/mol
LogP6.98
Rot. Bonds6

About 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid

2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 24871771) has the molecular formula C32H21ClN2O6 and a molecular weight of 564.98 g/mol. Its IUPAC name is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
PubChem CID24871771
Molecular FormulaC32H21ClN2O6
Molecular Weight564.98 g/mol
Exact Mass564.11
IUPAC Name2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESCC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C32H21ClN2O6/c1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22/h2-14,34,37H,15H2,1H3,(H,39,40)
InChIKeyVBCSSGQTAZFSEM-UHFFFAOYSA-N
XLogP6.98
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.98
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (CID 24871771) is 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is CC(=O)c1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is VBCSSGQTAZFSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O6/c1-16(36)24-11-9-17-5-4-8-25(30(17)35-24)34-15-22-26(37)12-10-20-29(18-6-2-3-7-19(18)32(39)40)21-13-23(33)27(38)14-28(21)41-31(20)22/h2-14,34,37H,15H2,1H3,(H,39,40).
What are the key properties of 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 564.98 g/mol, XLogP of 6.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-acetylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 24871771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).