2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid

C16H18N2O3 — CID 103431085

IUPAC2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nnc(C(C)C3CC3)o2)c1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-8-4-5-9(2)13(16(19)20)12(8)15-18-17-14(21-15)10(3)11-6-7-11/h4-5,10-11H,6-7H2,1-3H3,(H,19,20)
InChIKeyWMLIIICWMVUKOC-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.57
Rot. Bonds4

About 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid

2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid (PubChem CID 103431085) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
PubChem CID103431085
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid
SMILESCc1ccc(C)c(-c2nnc(C(C)C3CC3)o2)c1C(=O)O
InChIInChI=1S/C16H18N2O3/c1-8-4-5-9(2)13(16(19)20)12(8)15-18-17-14(21-15)10(3)11-6-7-11/h4-5,10-11H,6-7H2,1-3H3,(H,19,20)
InChIKeyWMLIIICWMVUKOC-UHFFFAOYSA-N
XLogP3.57
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 83150735
3,6-dimethyl-2-[5-(3-methylbutyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431050
3,6-dimethyl-2-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431046
3,6-dimethyl-2-[5-(thiadiazol-4-yl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431064
3,6-dimethyl-2-[5-(2,2,2-trifluoroethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 103431047
3,6-dimethyl-2-(5-methyl-1,3-benzoxazol-2-yl)benzoic acid
CID 103430680
2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431020
2-(5-cyclopropyl-2-methyl-1,2,4-triazol-3-yl)-3,6-dimethylbenzoic acid
CID 103431013
1-[5-(2,6-dimethylphenyl)-1,3,4-oxadiazol-2-yl]-N-methylethanamine
CID 114026384
2-(chloromethyl)-3,6-dimethylbenzoic acid
CID 171021941
2-(2-carbamoylpyrrolidin-1-yl)-5-methyl-1,3-benzoxazole-4-carboxylic acid
CID 68865001
trans-(1R,2R)-2-[[(1S)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]cyclohexane-1-carboxamide
CID 129429942

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid?
The IUPAC name of 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid (CID 103431085) is 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid is Cc1ccc(C)c(-c2nnc(C(C)C3CC3)o2)c1C(=O)O.
What is the InChIKey of 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid?
The InChIKey is WMLIIICWMVUKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-8-4-5-9(2)13(16(19)20)12(8)15-18-17-14(21-15)10(3)11-6-7-11/h4-5,10-11H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid?
2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid has a molecular weight of 286.33 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-cyclopropylethyl)-1,3,4-oxadiazol-2-yl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 103431085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).