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

C25H16F3NO4 — CID 70685415

IUPAC3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3cc(F)cc(F)c3)c3ccc(F)cc3)cc2)no1
InChIInChI=1S/C25H16F3NO4/c26-18-7-5-15(6-8-18)21(24(30)17-10-19(27)12-20(28)11-17)9-14-1-3-16(4-2-14)22-13-23(25(31)32)33-29-22/h1-8,10-13,21H,9H2,(H,31,32)
InChIKeyBYSLZOGHRMIASU-UHFFFAOYSA-N
MW451.40 g/mol
LogP5.67
Rot. Bonds7

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

3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 70685415) has the molecular formula C25H16F3NO4 and a molecular weight of 451.40 g/mol. Its IUPAC name is 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID70685415
Molecular FormulaC25H16F3NO4
Molecular Weight451.40 g/mol
Exact Mass451.10
IUPAC Name3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3cc(F)cc(F)c3)c3ccc(F)cc3)cc2)no1
InChIInChI=1S/C25H16F3NO4/c26-18-7-5-15(6-8-18)21(24(30)17-10-19(27)12-20(28)11-17)9-14-1-3-16(4-2-14)22-13-23(25(31)32)33-29-22/h1-8,10-13,21H,9H2,(H,31,32)
InChIKeyBYSLZOGHRMIASU-UHFFFAOYSA-N
XLogP5.67
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.40
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 70685415) is 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(C(=O)c3cc(F)cc(F)c3)c3ccc(F)cc3)cc2)no1.
What is the InChIKey of 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is BYSLZOGHRMIASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NO4/c26-18-7-5-15(6-8-18)21(24(30)17-10-19(27)12-20(28)11-17)9-14-1-3-16(4-2-14)22-13-23(25(31)32)33-29-22/h1-8,10-13,21H,9H2,(H,31,32).
What are the key properties of 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 451.40 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(3,5-difluorophenyl)-2-(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70685415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).