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

C25H17F2NO4 — CID 70683307

IUPAC3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)cc2)no1
InChIInChI=1S/C25H17F2NO4/c26-19-9-5-16(6-10-19)21(24(29)18-7-11-20(27)12-8-18)13-15-1-3-17(4-2-15)22-14-23(25(30)31)32-28-22/h1-12,14,21H,13H2,(H,30,31)
InChIKeyULDAZGFTUBQQKY-UHFFFAOYSA-N
MW433.41 g/mol
LogP5.53
Rot. Bonds7

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

3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (PubChem CID 70683307) has the molecular formula C25H17F2NO4 and a molecular weight of 433.41 g/mol. Its IUPAC name is 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
PubChem CID70683307
Molecular FormulaC25H17F2NO4
Molecular Weight433.41 g/mol
Exact Mass433.11
IUPAC Name3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)cc2)no1
InChIInChI=1S/C25H17F2NO4/c26-19-9-5-16(6-10-19)21(24(29)18-7-11-20(27)12-8-18)13-15-1-3-17(4-2-15)22-14-23(25(30)31)32-28-22/h1-12,14,21H,13H2,(H,30,31)
InChIKeyULDAZGFTUBQQKY-UHFFFAOYSA-N
XLogP5.53
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.41
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid (CID 70683307) is 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is O=C(O)c1cc(-c2ccc(CC(C(=O)c3ccc(F)cc3)c3ccc(F)cc3)cc2)no1.
What is the InChIKey of 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
The InChIKey is ULDAZGFTUBQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F2NO4/c26-19-9-5-16(6-10-19)21(24(29)18-7-11-20(27)12-8-18)13-15-1-3-17(4-2-15)22-14-23(25(30)31)32-28-22/h1-12,14,21H,13H2,(H,30,31).
What are the key properties of 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid?
3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid has a molecular weight of 433.41 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2,3-bis(4-fluorophenyl)-3-oxopropyl]phenyl]-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 70683307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).