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

C31H21ClN2O5 — CID 6603688

IUPAC2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCc1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C31H21ClN2O5/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h2-14,33,35H,15H2,1H3,(H,37,38)
InChIKeyBNCTXHMCLLLOAB-UHFFFAOYSA-N
MW536.97 g/mol
LogP7.09
Rot. Bonds5

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

2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 6603688) has the molecular formula C31H21ClN2O5 and a molecular weight of 536.97 g/mol. Its IUPAC name is 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
PubChem CID6603688
Molecular FormulaC31H21ClN2O5
Molecular Weight536.97 g/mol
Exact Mass536.11
IUPAC Name2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
SMILESCc1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1
InChIInChI=1S/C31H21ClN2O5/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h2-14,33,35H,15H2,1H3,(H,37,38)
InChIKeyBNCTXHMCLLLOAB-UHFFFAOYSA-N
XLogP7.09
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.97
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 6603688) is 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is Cc1ccc2cccc(NCc3c(O)ccc4c(-c5ccccc5C(=O)O)c5cc(Cl)c(=O)cc-5oc34)c2n1.
What is the InChIKey of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is BNCTXHMCLLLOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O5/c1-16-9-10-17-5-4-8-24(29(17)34-16)33-15-22-25(35)12-11-20-28(18-6-2-3-7-19(18)31(37)38)21-13-23(32)26(36)14-27(21)39-30(20)22/h2-14,33,35H,15H2,1H3,(H,37,38).
What are the key properties of 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?
2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 536.97 g/mol, XLogP of 7.09, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 6603688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).