2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid

C24H15N3O6 — CID 25158922

IUPAC2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C24H15N3O6/c28-17-10-4-8-14(23-26-21-15(24(30)31)9-5-11-18(21)32-23)20(17)25-22(29)16-12-19(33-27-16)13-6-2-1-3-7-13/h1-12,28H,(H,25,29)(H,30,31)
InChIKeyROPURQARGDTBBZ-UHFFFAOYSA-N
MW441.40 g/mol
LogP4.81
Rot. Bonds5

About 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid

2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid (PubChem CID 25158922) has the molecular formula C24H15N3O6 and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
PubChem CID25158922
Molecular FormulaC24H15N3O6
Molecular Weight441.40 g/mol
Exact Mass441.10
IUPAC Name2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc(-c2ccccc2)on1
InChIInChI=1S/C24H15N3O6/c28-17-10-4-8-14(23-26-21-15(24(30)31)9-5-11-18(21)32-23)20(17)25-22(29)16-12-19(33-27-16)13-6-2-1-3-7-13/h1-12,28H,(H,25,29)(H,30,31)
InChIKeyROPURQARGDTBBZ-UHFFFAOYSA-N
XLogP4.81
TPSA138.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid (CID 25158922) is 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1cc(-c2ccccc2)on1.
What is the InChIKey of 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is ROPURQARGDTBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15N3O6/c28-17-10-4-8-14(23-26-21-15(24(30)31)9-5-11-18(21)32-23)20(17)25-22(29)16-12-19(33-27-16)13-6-2-1-3-7-13/h1-12,28H,(H,25,29)(H,30,31).
What are the key properties of 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid?
2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 441.40 g/mol, XLogP of 4.81, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]phenyl]-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 25158922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).