3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid

C25H16ClF2NO4 — CID 57404470

IUPAC3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)no1
InChIInChI=1S/C25H16ClF2NO4/c26-18-8-5-16(6-9-18)24(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-15(4-2-14)22-13-23(25(31)32)33-29-22/h1-10,12-13,19H,11H2,(H,31,32)
InChIKeyZVRIUVSYCXUPJZ-UHFFFAOYSA-N
MW467.86 g/mol
LogP6.18
Rot. Bonds7

About 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid

3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 57404470) has the molecular formula C25H16ClF2NO4 and a molecular weight of 467.86 g/mol. Its IUPAC name is 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID57404470
Molecular FormulaC25H16ClF2NO4
Molecular Weight467.86 g/mol
Exact Mass467.07
IUPAC Name3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)no1
InChIInChI=1S/C25H16ClF2NO4/c26-18-8-5-16(6-9-18)24(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-15(4-2-14)22-13-23(25(31)32)33-29-22/h1-10,12-13,19H,11H2,(H,31,32)
InChIKeyZVRIUVSYCXUPJZ-UHFFFAOYSA-N
XLogP6.18
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.86
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 57404470) is 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(Cl)cc3)c3ccc(F)c(F)c3)cc2)no1.
What is the InChIKey of 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ZVRIUVSYCXUPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClF2NO4/c26-18-8-5-16(6-9-18)24(30)19(17-7-10-20(27)21(28)12-17)11-14-1-3-15(4-2-14)22-13-23(25(31)32)33-29-22/h1-10,12-13,19H,11H2,(H,31,32).
What are the key properties of 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 467.86 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-chlorophenyl)-2-(3,4-difluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 57404470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).