2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

C14H14N2O4 — CID 106789780

IUPAC2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)ccc1-c1noc(C2CC2C(=O)O)n1
InChIInChI=1S/C14H14N2O4/c1-7-3-4-8(11(5-7)19-2)12-15-13(20-16-12)9-6-10(9)14(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18)
InChIKeyDQRJQJUOURHRHQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.24
Rot. Bonds4

About 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid

2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (PubChem CID 106789780) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
PubChem CID106789780
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
SMILESCOc1cc(C)ccc1-c1noc(C2CC2C(=O)O)n1
InChIInChI=1S/C14H14N2O4/c1-7-3-4-8(11(5-7)19-2)12-15-13(20-16-12)9-6-10(9)14(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18)
InChIKeyDQRJQJUOURHRHQ-UHFFFAOYSA-N
XLogP2.24
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-methoxy-4-methylphenyl)-5-[(2R)-piperidin-2-yl]-1,2,4-oxadiazole
CID 106789490
2-[3-(2-bromo-5-fluorophenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid
CID 107923682
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 106793358
5-ethenyl-3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole
CID 106789413
2-[2-(2-methoxy-4-methylphenyl)-4,6-dimethylpyrimidin-5-yl]acetic acid
CID 106792870
5-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazole-3-carboxylic acid
CID 82663419
1-cyclopropyl-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 106789559
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 106789680
3-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]-4-methylpentan-2-ol
CID 106793379
(1S)-2-amino-1-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 114007041
5-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-3-ol
CID 106793525
4-[3-(4-chloro-2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]thiolan-3-amine
CID 106819954

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid (CID 106789780) is 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is COc1cc(C)ccc1-c1noc(C2CC2C(=O)O)n1.
What is the InChIKey of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DQRJQJUOURHRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-7-3-4-8(11(5-7)19-2)12-15-13(20-16-12)9-6-10(9)14(17)18/h3-5,9-10H,6H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid?
2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid has a molecular weight of 274.28 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methoxy-4-methylphenyl)-1,2,4-oxadiazol-5-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 106789780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).