3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid

C25H19NO4 — CID 70681225

IUPAC3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)no1
InChIInChI=1S/C25H19NO4/c27-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(28)29)30-26-22/h1-14,16,21H,15H2,(H,28,29)
InChIKeyHBYWCGDPKWGHBS-UHFFFAOYSA-N
MW397.43 g/mol
LogP5.25
Rot. Bonds7

About 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 70681225) has the molecular formula C25H19NO4 and a molecular weight of 397.43 g/mol. Its IUPAC name is 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID70681225
Molecular FormulaC25H19NO4
Molecular Weight397.43 g/mol
Exact Mass397.13
IUPAC Name3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)no1
InChIInChI=1S/C25H19NO4/c27-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(28)29)30-26-22/h1-14,16,21H,15H2,(H,28,29)
InChIKeyHBYWCGDPKWGHBS-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 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid (CID 70681225) is 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccccc3)c3ccccc3)cc2)no1.
What is the InChIKey of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is HBYWCGDPKWGHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO4/c27-24(20-9-5-2-6-10-20)21(18-7-3-1-4-8-18)15-17-11-13-19(14-12-17)22-16-23(25(28)29)30-26-22/h1-14,16,21H,15H2,(H,28,29).
What are the key properties of 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-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 3-[4-(3-oxo-2,3-diphenylpropyl)phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70681225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).