4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid

C16H12N2O4 — CID 54391138

IUPAC4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H12N2O4/c1-21-13-8-7-11(16(19)20)9-12(13)15-17-14(18-22-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyVGSGERVUQMGMKF-UHFFFAOYSA-N
MW296.28 g/mol
LogP3.11
Rot. Bonds4

About 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid

4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid (PubChem CID 54391138) has the molecular formula C16H12N2O4 and a molecular weight of 296.28 g/mol. Its IUPAC name is 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
PubChem CID54391138
Molecular FormulaC16H12N2O4
Molecular Weight296.28 g/mol
Exact Mass296.08
IUPAC Name4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid
SMILESCOc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)no1
InChIInChI=1S/C16H12N2O4/c1-21-13-8-7-11(16(19)20)9-12(13)15-17-14(18-22-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
InChIKeyVGSGERVUQMGMKF-UHFFFAOYSA-N
XLogP3.11
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 44621438
2-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 23008025
N-(3,4-dimethoxyphenyl)-4-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50829226
3-(3,4-dimethoxyphenyl)-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 8895210
N-(2-methoxy-5-methylphenyl)-2-(3-phenyl-1,2,4-oxadiazol-5-yl)benzamide
CID 50764352
3-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119623
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
5-(2-methoxyphenyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
CID 2243275
3-[5-(2-methylphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid;3-(5-phenyl-1,2,4-oxadiazol-3-yl)benzoic acid
CID 159299001
4-methoxy-3-(5-phenyl-1H-pyrazol-4-yl)benzoic acid
CID 39222259
4-[5-(3-methoxythiophen-2-yl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 81119621

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The IUPAC name of 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid (CID 54391138) is 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The canonical SMILES for 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid is COc1ccc(C(=O)O)cc1-c1nc(-c2ccccc2)no1.
What is the InChIKey of 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid?
The InChIKey is VGSGERVUQMGMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O4/c1-21-13-8-7-11(16(19)20)9-12(13)15-17-14(18-22-15)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20).
What are the key properties of 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid?
4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid has a molecular weight of 296.28 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzoic acid is sourced from PubChem (CID 54391138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).