2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid

C26H19ClN2O4 — CID 91113113

IUPAC2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2ccc(NCc3ccccn3)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C26H19ClN2O4/c27-21-12-20-24(13-22(21)30)33-23-11-15(29-14-16-5-3-4-10-28-16)8-9-19(23)25(20)17-6-1-2-7-18(17)26(31)32/h1-13,25,29-30H,14H2,(H,31,32)
InChIKeyQMDICGQWKHODKD-UHFFFAOYSA-N
MW458.90 g/mol
LogP6.04
Rot. Bonds5

About 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid

2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid (PubChem CID 91113113) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid
PubChem CID91113113
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid
SMILESO=C(O)c1ccccc1C1c2ccc(NCc3ccccn3)cc2Oc2cc(O)c(Cl)cc21
InChIInChI=1S/C26H19ClN2O4/c27-21-12-20-24(13-22(21)30)33-23-11-15(29-14-16-5-3-4-10-28-16)8-9-19(23)25(20)17-6-1-2-7-18(17)26(31)32/h1-13,25,29-30H,14H2,(H,31,32)
InChIKeyQMDICGQWKHODKD-UHFFFAOYSA-N
XLogP6.04
TPSA91.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4,5-bis(2-amino-1,3-dipyridin-2-ylpropan-2-yl)-2,7-dichloro-3,6-dihydroxy-9H-xanthen-9-yl]benzoic acid
CID 91442791
3-amino-2-(pyridin-2-ylmethylamino)benzoic acid
CID 112577849
2-[6-[bis(pyridin-2-ylmethyl)amino]-2-chloro-3-oxo-4,9-dihydroxanthen-9-yl]benzoic acid
CID 69293947
2,7-dichloro-9-(2-methylphenyl)-9H-xanthene-3,6-diol
CID 102489706
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
N,N-dimethyl-3-(pyridin-2-ylmethylamino)benzamide
CID 43725442
2-chloro-6-(pyridin-2-ylmethylamino)pyridine-4-carboxylic acid
CID 43343491
2-amino-5-(2-pyridin-2-ylethylamino)benzoic acid
CID 60989382
N-(1,3-benzodioxol-5-yl)-4-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109212927
N-(2-chlorophenyl)-4-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109212879
N-(3-chlorophenyl)-5-(pyridin-2-ylmethylamino)pyridine-2-carboxamide
CID 109191093
4-methyl-2-(pyridin-2-ylmethylamino)benzoic acid
CID 55107787

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid?
The IUPAC name of 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid (CID 91113113) is 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid.
What is the SMILES notation for 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid?
The canonical SMILES for 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid is O=C(O)c1ccccc1C1c2ccc(NCc3ccccn3)cc2Oc2cc(O)c(Cl)cc21.
What is the InChIKey of 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid?
The InChIKey is QMDICGQWKHODKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c27-21-12-20-24(13-22(21)30)33-23-11-15(29-14-16-5-3-4-10-28-16)8-9-19(23)25(20)17-6-1-2-7-18(17)26(31)32/h1-13,25,29-30H,14H2,(H,31,32).
What are the key properties of 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid?
2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid has a molecular weight of 458.90 g/mol, XLogP of 6.04, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-hydroxy-6-(pyridin-2-ylmethylamino)-9H-xanthen-9-yl]benzoic acid is sourced from PubChem (CID 91113113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).