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

C37H25ClN2O5 — CID 24871770

IUPAC2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12
InChIInChI=1S/C37H25ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21/h1-16,18-19,39,41H,17,20H2,(H,43,44)
InChIKeyKCPZVGYKDDDSIJ-UHFFFAOYSA-N
MW613.07 g/mol
LogP8.37
Rot. Bonds7

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

2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (PubChem CID 24871770) has the molecular formula C37H25ClN2O5 and a molecular weight of 613.07 g/mol. Its IUPAC name is 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
PubChem CID24871770
Molecular FormulaC37H25ClN2O5
Molecular Weight613.07 g/mol
Exact Mass612.15
IUPAC Name2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1c2cc(Cl)c(=O)cc-2oc2c(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12
InChIInChI=1S/C37H25ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21/h1-16,18-19,39,41H,17,20H2,(H,43,44)
InChIKeyKCPZVGYKDDDSIJ-UHFFFAOYSA-N
XLogP8.37
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.07
LogP ≤ 58.37
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-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid (CID 24871770) is 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[5-[[(2-benzylquinolin-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(CNc3cccc4ccc(Cc5ccccc5)nc34)c(O)ccc12.
What is the InChIKey of 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
The InChIKey is KCPZVGYKDDDSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H25ClN2O5/c38-29-18-27-33(19-32(29)42)45-36-26(34(27)24-10-4-5-11-25(24)37(43)44)15-16-31(41)28(36)20-39-30-12-6-9-22-13-14-23(40-35(22)30)17-21-7-2-1-3-8-21/h1-16,18-19,39,41H,17,20H2,(H,43,44).
What are the key properties of 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid?
2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid has a molecular weight of 613.07 g/mol, XLogP of 8.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[(2-benzylquinolin-8-yl)amino]methyl]-2-chloro-6-hydroxy-3-oxoxanthen-9-yl]benzoic acid is sourced from PubChem (CID 24871770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).