2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid

C21H14N2O6 — CID 25158399

IUPAC2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1O
InChIInChI=1S/C21H14N2O6/c24-14-8-2-1-5-11(14)19(26)22-17-12(6-3-9-15(17)25)20-23-18-13(21(27)28)7-4-10-16(18)29-20/h1-10,24-25H,(H,22,26)(H,27,28)
InChIKeyWFSYNTNVXAAPDD-UHFFFAOYSA-N
MW390.35 g/mol
LogP3.86
Rot. Bonds4

About 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid

2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 25158399) has the molecular formula C21H14N2O6 and a molecular weight of 390.35 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID25158399
Molecular FormulaC21H14N2O6
Molecular Weight390.35 g/mol
Exact Mass390.09
IUPAC Name2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1O
InChIInChI=1S/C21H14N2O6/c24-14-8-2-1-5-11(14)19(26)22-17-12(6-3-9-15(17)25)20-23-18-13(21(27)28)7-4-10-16(18)29-20/h1-10,24-25H,(H,22,26)(H,27,28)
InChIKeyWFSYNTNVXAAPDD-UHFFFAOYSA-N
XLogP3.86
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.35
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid (CID 25158399) is 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1O.
What is the InChIKey of 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is WFSYNTNVXAAPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O6/c24-14-8-2-1-5-11(14)19(26)22-17-12(6-3-9-15(17)25)20-23-18-13(21(27)28)7-4-10-16(18)29-20/h1-10,24-25H,(H,22,26)(H,27,28).
What are the key properties of 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 390.35 g/mol, XLogP of 3.86, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-[(2-hydroxybenzoyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 25158399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).