4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

C22H19N3O6 — CID 142780795

IUPAC4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESCOc1cccc(OC)c1CNc1nc2ccc(Oc3ccnc(C(=O)O)c3)cc2o1
InChIInChI=1S/C22H19N3O6/c1-28-18-4-3-5-19(29-2)15(18)12-24-22-25-16-7-6-13(11-20(16)31-22)30-14-8-9-23-17(10-14)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyNNORAWJBMPCANH-UHFFFAOYSA-N
MW421.41 g/mol
LogP4.34
Rot. Bonds8

About 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid

4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (PubChem CID 142780795) has the molecular formula C22H19N3O6 and a molecular weight of 421.41 g/mol. Its IUPAC name is 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
PubChem CID142780795
Molecular FormulaC22H19N3O6
Molecular Weight421.41 g/mol
Exact Mass421.13
IUPAC Name4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid
SMILESCOc1cccc(OC)c1CNc1nc2ccc(Oc3ccnc(C(=O)O)c3)cc2o1
InChIInChI=1S/C22H19N3O6/c1-28-18-4-3-5-19(29-2)15(18)12-24-22-25-16-7-6-13(11-20(16)31-22)30-14-8-9-23-17(10-14)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27)
InChIKeyNNORAWJBMPCANH-UHFFFAOYSA-N
XLogP4.34
TPSA115.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The IUPAC name of 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid (CID 142780795) is 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The canonical SMILES for 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is COc1cccc(OC)c1CNc1nc2ccc(Oc3ccnc(C(=O)O)c3)cc2o1.
What is the InChIKey of 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
The InChIKey is NNORAWJBMPCANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O6/c1-28-18-4-3-5-19(29-2)15(18)12-24-22-25-16-7-6-13(11-20(16)31-22)30-14-8-9-23-17(10-14)21(26)27/h3-11H,12H2,1-2H3,(H,24,25)(H,26,27).
What are the key properties of 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid?
4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid has a molecular weight of 421.41 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2,6-dimethoxyphenyl)methylamino]-1,3-benzoxazol-6-yl]oxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 142780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).