2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid

C32H24ClN3O4 — CID 69293947

IUPAC2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2
InChIInChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39)
InChIKeyKBLGJZFRIGFKMM-UHFFFAOYSA-N
MW550.01 g/mol
LogP6.26
Rot. Bonds7

About 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid

2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid (PubChem CID 69293947) has the molecular formula C32H24ClN3O4 and a molecular weight of 550.01 g/mol. Its IUPAC name is 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
PubChem CID69293947
Molecular FormulaC32H24ClN3O4
Molecular Weight550.01 g/mol
Exact Mass549.15
IUPAC Name2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
SMILESO=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2
InChIInChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39)
InChIKeyKBLGJZFRIGFKMM-UHFFFAOYSA-N
XLogP6.26
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.01
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The IUPAC name of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid (CID 69293947) is 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid is O=C1CC2=C(C=C1Cl)C(c1ccccc1C(=O)O)c1ccc(N(Cc3ccccn3)Cc3ccccn3)cc1O2.
What is the InChIKey of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
The InChIKey is KBLGJZFRIGFKMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24ClN3O4/c33-27-16-26-30(17-28(27)37)40-29-15-22(11-12-25(29)31(26)23-9-1-2-10-24(23)32(38)39)36(18-20-7-3-5-13-34-20)19-21-8-4-6-14-35-21/h1-16,31H,17-19H2,(H,38,39).
What are the key properties of 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid?
2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid has a molecular weight of 550.01 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid is sourced from PubChem (CID 69293947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).