4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

C16H14N2O4 — CID 89329101

IUPAC4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccccc1C1N=C(c2ccc(C(=O)O)cc2)NO1
InChIInChI=1S/C16H14N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9,15H,1H3,(H,17,18)(H,19,20)
InChIKeyKOEIURJDBALONY-UHFFFAOYSA-N
MW298.30 g/mol
LogP2.37
Rot. Bonds4

About 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid

4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 89329101) has the molecular formula C16H14N2O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID89329101
Molecular FormulaC16H14N2O4
Molecular Weight298.30 g/mol
Exact Mass298.10
IUPAC Name4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCOc1ccccc1C1N=C(c2ccc(C(=O)O)cc2)NO1
InChIInChI=1S/C16H14N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9,15H,1H3,(H,17,18)(H,19,20)
InChIKeyKOEIURJDBALONY-UHFFFAOYSA-N
XLogP2.37
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-3-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 145498659
4-(5-benzyl-2,5-dihydro-1,2,4-oxadiazol-3-yl)benzoic acid
CID 121258177
3-[5-(2-fluorophenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid
CID 126581922
2-bromo-6-methoxy-4-[(5R)-3-phenyl-2,5-dihydro-1,2,4-oxadiazol-5-yl]phenol
CID 2351182
4-[5-(2-methoxyphenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
CID 24747339
5-(2-methoxyphenyl)-2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylic acid
CID 115059922
4-[4-(3,4,5-trimethoxyphenyl)phenyl]benzoic acid
CID 11439916
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
trans-(1S,3S)-3-(2-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 94768049
3-(2-methoxyphenyl)benzoic acid
CID 2759547
4-[(3R,3aS,6aR)-3-(2-methoxyphenyl)-4,6-dioxo-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoic acid
CID 70695065
4-[[2-(2-methoxyanilino)-2-oxoethyl]amino]benzoic acid
CID 2329032

Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid (CID 89329101) is 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is COc1ccccc1C1N=C(c2ccc(C(=O)O)cc2)NO1.
What is the InChIKey of 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is KOEIURJDBALONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O4/c1-21-13-5-3-2-4-12(13)15-17-14(18-22-15)10-6-8-11(9-7-10)16(19)20/h2-9,15H,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid?
4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 298.30 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-methoxyphenyl)-2,5-dihydro-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 89329101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).