4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid

C14H9NO4 — CID 22730479

IUPAC4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C14H9NO4/c16-13(17)9-3-1-8(2-4-9)10-5-6-11-12(7-10)19-14(18)15-11/h1-7H,(H,15,18)(H,16,17)
InChIKeyBQAUGAWJSLNMPI-UHFFFAOYSA-N
MW255.23 g/mol
LogP2.49
Rot. Bonds2

About 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid

4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid (PubChem CID 22730479) has the molecular formula C14H9NO4 and a molecular weight of 255.23 g/mol. Its IUPAC name is 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid.

Molecular Properties

Compound Name4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
PubChem CID22730479
Molecular FormulaC14H9NO4
Molecular Weight255.23 g/mol
Exact Mass255.05
IUPAC Name4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc3[nH]c(=O)oc3c2)cc1
InChIInChI=1S/C14H9NO4/c16-13(17)9-3-1-8(2-4-9)10-5-6-11-12(7-10)19-14(18)15-11/h1-7H,(H,15,18)(H,16,17)
InChIKeyBQAUGAWJSLNMPI-UHFFFAOYSA-N
XLogP2.49
TPSA83.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
4-[3-(4-fluorophenyl)-5-(2-oxo-3H-1,3-benzoxazol-6-yl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 46914883
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
6-pyridin-3-yl-3H-1,3-benzoxazol-2-one
CID 58255623
6-(4,4-dimethylpentanoyl)-3H-1,3-benzoxazol-2-one
CID 114212569
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400122
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2-hydroxyethyl 2-oxo-3H-1,3-benzoxazole-6-carboxylate
CID 116862950
6-(4-methoxybenzoyl)-3H-1,3-benzoxazol-2-one
CID 3059536
(2-oxo-3H-1,3-benzoxazol-6-yl) 4-tert-butylbenzoate
CID 130411398
6-[2-(2,2,2-trifluoroethoxy)acetyl]-3H-1,3-benzoxazol-2-one
CID 103206533
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362

Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid?
The IUPAC name of 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid (CID 22730479) is 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid.
What is the SMILES notation for 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid?
The canonical SMILES for 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid is O=C(O)c1ccc(-c2ccc3[nH]c(=O)oc3c2)cc1.
What is the InChIKey of 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid?
The InChIKey is BQAUGAWJSLNMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO4/c16-13(17)9-3-1-8(2-4-9)10-5-6-11-12(7-10)19-14(18)15-11/h1-7H,(H,15,18)(H,16,17).
What are the key properties of 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid?
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid has a molecular weight of 255.23 g/mol, XLogP of 2.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid is sourced from PubChem (CID 22730479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).