5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid

C16H15NO3 — CID 88992915

IUPAC5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C2=CCCC=C2)(c2ccccc2)C1
InChIInChI=1S/C16H15NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-5,7-10H,2,6,11H2,(H,18,19)
InChIKeyRGUKQOKLOGFHTM-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.02
Rot. Bonds3

About 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid

5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid (PubChem CID 88992915) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid
PubChem CID88992915
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(C2=CCCC=C2)(c2ccccc2)C1
InChIInChI=1S/C16H15NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-5,7-10H,2,6,11H2,(H,18,19)
InChIKeyRGUKQOKLOGFHTM-UHFFFAOYSA-N
XLogP3.02
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid (CID 88992915) is 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(C2=CCCC=C2)(c2ccccc2)C1.
What is the InChIKey of 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid?
The InChIKey is RGUKQOKLOGFHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15(19)14-11-16(20-17-14,12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1,3-5,7-10H,2,6,11H2,(H,18,19).
What are the key properties of 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid?
5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid has a molecular weight of 269.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexa-1,5-dien-1-yl-5-phenyl-4H-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 88992915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).