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

C43H29ClN2O5 — CID 24872605

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

2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 24872605) has the molecular formula C43H29ClN2O5 and a molecular weight of 689.17 g/mol. Its IUPAC name is 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
• PubChem CID: 24872605
• Molecular Formula: C43H29ClN2O5
• Molecular Weight: 689.17 g/mol
• Exact Mass: 688.18
• IUPAC Name: 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
• SMILES: O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cc(-c4ccccc4)cc4ccc(Cc5ccccc5)nc34)c(O)ccc12
• InChI: InChI=1S/C43H29ClN2O5/c44-35-22-33-39(23-38(35)48)51-42-32(40(33)30-13-7-8-14-31(30)43(49)50)17-18-37(47)34(42)24-45-36-21-28(26-11-5-2-6-12-26)20-27-15-16-29(46-41(27)36)19-25-9-3-1-4-10-25/h1-18,20-23,45,47H,19,24H2,(H,49,50)
• InChIKey: XBJSCBMPYKMOKV-UHFFFAOYSA-N
• XLogP: 10.04
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.17
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (CID 24872605) is 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.

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

The canonical SMILES for 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is O=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cc(-c4ccccc4)cc4ccc(Cc5ccccc5)nc34)c(O)ccc12.

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

The InChIKey is XBJSCBMPYKMOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29ClN2O5/c44-35-22-33-39(23-38(35)48)51-42-32(40(33)30-13-7-8-14-31(30)43(49)50)17-18-37(47)34(42)24-45-36-21-28(26-11-5-2-6-12-26)20-27-15-16-29(46-41(27)36)19-25-9-3-1-4-10-25/h1-18,20-23,45,47H,19,24H2,(H,49,50).

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

2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 689.17 g/mol, XLogP of 10.04, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[(2-benzyl-6-phenylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 24872605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).