2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid

C21H14N2O5 — CID 25158661

IUPAC2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1
InChIInChI=1S/C21H14N2O5/c24-15-10-4-8-13(17(15)22-19(25)12-6-2-1-3-7-12)20-23-18-14(21(26)27)9-5-11-16(18)28-20/h1-11,24H,(H,22,25)(H,26,27)
InChIKeyVBLLBHXPFURJSP-UHFFFAOYSA-N
MW374.35 g/mol
LogP4.15
Rot. Bonds4

About 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid

2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid (PubChem CID 25158661) has the molecular formula C21H14N2O5 and a molecular weight of 374.35 g/mol. Its IUPAC name is 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
PubChem CID25158661
Molecular FormulaC21H14N2O5
Molecular Weight374.35 g/mol
Exact Mass374.09
IUPAC Name2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
SMILESO=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1
InChIInChI=1S/C21H14N2O5/c24-15-10-4-8-13(17(15)22-19(25)12-6-2-1-3-7-12)20-23-18-14(21(26)27)9-5-11-16(18)28-20/h1-11,24H,(H,22,25)(H,26,27)
InChIKeyVBLLBHXPFURJSP-UHFFFAOYSA-N
XLogP4.15
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-hydroxy-2-(pyridine-2-carbonylamino)phenyl]-1,3-benzoxazole-4-carboxylic acid
CID 25158397
2-(2-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 135957253
methyl 2-[2-[(2-hydroxybenzoyl)amino]-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylate
CID 25157807
2-[2-(1H-indole-2-carbonylamino)-3-methoxyphenyl]-1,3-benzoxazole-4-carboxylic acid
CID 25158920
2-(2-fluoro-3-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81479496
2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-4-carboxylic acid
CID 81345978
2-(2,6-difluorophenyl)-1,3-benzoxazole-4-carboxylic acid
CID 10869520
2-[2-(2-hydroxyphenyl)-1,3-benzoxazol-4-yl]phenol
CID 135749803
2-(3-fluoro-4-pyridinyl)-1,3-benzoxazole-4-carboxylic acid
CID 81346439
2-(2,5-dibromothiophen-3-yl)-1,3-benzoxazole-4-carboxylic acid
CID 114021961
2-(3,6-dimethylpyridazin-4-yl)-1,3-benzoxazole-4-carboxylic acid
CID 104673209
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid?
The IUPAC name of 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid (CID 25158661) is 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid?
The canonical SMILES for 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid is O=C(Nc1c(O)cccc1-c1nc2c(C(=O)O)cccc2o1)c1ccccc1.
What is the InChIKey of 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid?
The InChIKey is VBLLBHXPFURJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O5/c24-15-10-4-8-13(17(15)22-19(25)12-6-2-1-3-7-12)20-23-18-14(21(26)27)9-5-11-16(18)28-20/h1-11,24H,(H,22,25)(H,26,27).
What are the key properties of 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid?
2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid has a molecular weight of 374.35 g/mol, XLogP of 4.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzamido-3-hydroxyphenyl)-1,3-benzoxazole-4-carboxylic acid is sourced from PubChem (CID 25158661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).