5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

C17H16N2O3 — CID 70227248

IUPAC5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)C=CC(C(=O)O)(c2noc(C)n2)C1
InChIInChI=1S/C17H16N2O3/c1-11-10-17(16(20)21,15-18-12(2)22-19-15)9-8-14(11)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyMPZPIKWGSSCFOX-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.13
Rot. Bonds3

About 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid

5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70227248) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70227248
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1=C(c2ccccc2)C=CC(C(=O)O)(c2noc(C)n2)C1
InChIInChI=1S/C17H16N2O3/c1-11-10-17(16(20)21,15-18-12(2)22-19-15)9-8-14(11)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,21)
InChIKeyMPZPIKWGSSCFOX-UHFFFAOYSA-N
XLogP3.13
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid (CID 70227248) is 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is CC1=C(c2ccccc2)C=CC(C(=O)O)(c2noc(C)n2)C1.
What is the InChIKey of 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is MPZPIKWGSSCFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11-10-17(16(20)21,15-18-12(2)22-19-15)9-8-14(11)13-6-4-3-5-7-13/h3-9H,10H2,1-2H3,(H,20,21).
What are the key properties of 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid?
5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70227248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).