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

C31H21ClN2O6 — CID 24871773

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

2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 24871773) has the molecular formula C31H21ClN2O6 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 24871773
• Molecular Formula: C31H21ClN2O6
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.11
• IUPAC Name: 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(CO)nc34)c(O)ccc12
• InChI: InChI=1S/C31H21ClN2O6/c32-23-12-21-27(13-26(23)37)40-30-20(28(21)18-5-1-2-6-19(18)31(38)39)10-11-25(36)22(30)14-33-24-7-3-4-16-8-9-17(15-35)34-29(16)24/h1-13,33,35-36H,14-15H2,(H,38,39)
• InChIKey: UBBNZUQSEMGXQP-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 132.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?

The IUPAC name of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid (CID 24871773) is 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid.

What is the SMILES notation for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?

The canonical SMILES for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(CO)nc34)c(O)ccc12.

What is the InChIKey of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?

The InChIKey is UBBNZUQSEMGXQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClN2O6/c32-23-12-21-27(13-26(23)37)40-30-20(28(21)18-5-1-2-6-19(18)31(38)39)10-11-25(36)22(30)14-33-24-7-3-4-16-8-9-17(15-35)34-29(16)24/h1-13,33,35-36H,14-15H2,(H,38,39).

What are the key properties of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid?

2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 552.97 g/mol, XLogP of 6.27, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 24871773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).