2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid

C25H19NO4 — CID 70685412

IUPAC2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H19NO4/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29)
InChIKeyREHLEEYVEJDQGT-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.25
Rot. Bonds7

About 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid

2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid (PubChem CID 70685412) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid
PubChem CID70685412
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid
SMILESO=C(O)c1coc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1
InChIInChI=1S/C25H19NO4/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29)
InChIKeyREHLEEYVEJDQGT-UHFFFAOYSA-N
XLogP5.25
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.43
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid (CID 70685412) is 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid is O=C(O)c1coc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)n1.
What is the InChIKey of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid?
The InChIKey is REHLEEYVEJDQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c27-23(19-9-5-2-6-10-19)21(18-7-3-1-4-8-18)15-17-11-13-20(14-12-17)24-26-22(16-30-24)25(28)29/h1-14,16,21H,15H2,(H,28,29).
What are the key properties of 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid?
2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 70685412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).