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

C32H19ClN2O9 — CID 24871898

IUPAC2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(C(=O)O)nc45)c(O)ccc23)c1
InChIInChI=1S/C32H19ClN2O9/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-9-24(36)20(29)13-34-22-3-1-2-14-5-8-23(32(42)43)35-28(14)22/h1-12,34,36H,13H2,(H,38,39)(H,40,41)(H,42,43)
InChIKeyKYFNXGCFVZNRAH-UHFFFAOYSA-N
MW610.96 g/mol
LogP6.18
Rot. Bonds7

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

2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 24871898) has the molecular formula C32H19ClN2O9 and a molecular weight of 610.96 g/mol. Its IUPAC name is 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID24871898
Molecular FormulaC32H19ClN2O9
Molecular Weight610.96 g/mol
Exact Mass610.08
IUPAC Name2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(C(=O)O)nc45)c(O)ccc23)c1
InChIInChI=1S/C32H19ClN2O9/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-9-24(36)20(29)13-34-22-3-1-2-14-5-8-23(32(42)43)35-28(14)22/h1-12,34,36H,13H2,(H,38,39)(H,40,41)(H,42,43)
InChIKeyKYFNXGCFVZNRAH-UHFFFAOYSA-N
XLogP6.18
TPSA187.26 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.96
LogP ≤ 56.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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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Related Compounds

CID 6603688
CID 6603688
CID 172464536
CID 172464536
CID 6603692
CID 6603692
CID 24871774
CID 24871774
CID 58391945
CID 58391945
CID 69295024
CID 69295024
CID 69295032
CID 69295032
CID 24871773
CID 24871773
CID 57544328
CID 57544328
CID 6603687
CID 6603687
CID 91088963
CID 91088963
CID 101732056
CID 101732056

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid (CID 24871898) is 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(C(=O)O)nc45)c(O)ccc23)c1.
What is the InChIKey of 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is KYFNXGCFVZNRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19ClN2O9/c33-21-11-19-26(12-25(21)37)44-29-17(27(19)18-10-15(30(38)39)4-6-16(18)31(40)41)7-9-24(36)20(29)13-34-22-3-1-2-14-5-8-23(32(42)43)35-28(14)22/h1-12,34,36H,13H2,(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid?
2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 610.96 g/mol, XLogP of 6.18, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-carboxyquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 24871898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).