3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid

C17H11NO5 — CID 57037595

IUPAC3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(-c3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C17H11NO5/c19-16(20)12-5-1-3-10(7-12)14-9-18-15(23-14)11-4-2-6-13(8-11)17(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyOJBFCQKLMRQULH-UHFFFAOYSA-N
MW309.28 g/mol
LogP3.40
Rot. Bonds4

About 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid

3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid (PubChem CID 57037595) has the molecular formula C17H11NO5 and a molecular weight of 309.28 g/mol. Its IUPAC name is 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
PubChem CID57037595
Molecular FormulaC17H11NO5
Molecular Weight309.28 g/mol
Exact Mass309.06
IUPAC Name3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cnc(-c3cccc(C(=O)O)c3)o2)c1
InChIInChI=1S/C17H11NO5/c19-16(20)12-5-1-3-10(7-12)14-9-18-15(23-14)11-4-2-6-13(8-11)17(21)22/h1-9H,(H,19,20)(H,21,22)
InChIKeyOJBFCQKLMRQULH-UHFFFAOYSA-N
XLogP3.40
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.28
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzoic acid
CID 58804845
3-[2-(4-hydroxyanilino)-1,3-oxazol-5-yl]benzoic acid
CID 46880468
3-[2-(4-fluoroanilino)-1,3-oxazol-5-yl]benzoic acid
CID 139441300
3-[2-(2-fluoroanilino)-1,3-oxazol-5-yl]benzoic acid
CID 139434520
3-(5-pyrimidin-5-yl-1,3,4-oxadiazol-2-yl)benzoic acid
CID 102922684
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]benzohydrazide;hydrochloride
CID 68978229
4-[5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-1,3-oxazol-2-yl]benzoic acid
CID 18989942
3-[5-(carboxymethyl)furan-2-yl]benzoic acid
CID 84756413
5-(3-carboxyphenyl)pyridine-2-carboxylic acid
CID 53223177
3-[5-(4,5-dibromothiophen-2-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 80537038
3-(1,3-benzoxazol-2-yl)benzoic acid;carbon dioxide
CID 158023892

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid?
The IUPAC name of 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid (CID 57037595) is 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid.
What is the SMILES notation for 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid?
The canonical SMILES for 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid is O=C(O)c1cccc(-c2cnc(-c3cccc(C(=O)O)c3)o2)c1.
What is the InChIKey of 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid?
The InChIKey is OJBFCQKLMRQULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO5/c19-16(20)12-5-1-3-10(7-12)14-9-18-15(23-14)11-4-2-6-13(8-11)17(21)22/h1-9H,(H,19,20)(H,21,22).
What are the key properties of 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid?
3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid has a molecular weight of 309.28 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-carboxyphenyl)-1,3-oxazol-5-yl]benzoic acid is sourced from PubChem (CID 57037595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).